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/Mut_A2271Gfrag-c3791e7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_A2271Gfrag-c3791e7c/inputs/seq.fa: 1 curr_seq: _CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAGAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAGAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/Mut_A2271Gfrag-c3791e7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_A2271Gfrag-c3791e7c/inputs/seq.fa: 1 curr_seq: _CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAGAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAGAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/Mut_A2271Gfrag-c3791e7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_A2271Gfrag-c3791e7c/inputs/seq.fa: 1 curr_seq: _CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAGAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAGAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/Mut_A2271Gfrag-c3791e7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_A2271Gfrag-c3791e7c/inputs/seq.fa: 1 curr_seq: _CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAGAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAGAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/Mut_A2271Gfrag-c3791e7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_A2271Gfrag-c3791e7c/inputs/seq.fa: 1 curr_seq: _CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAGAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAGAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/Mut_A2271Gfrag-c3791e7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_A2271Gfrag-c3791e7c/inputs/seq.fa: 1 curr_seq: _CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAGAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAGAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/Mut_A2271Gfrag-c3791e7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_A2271Gfrag-c3791e7c/inputs/seq.fa: 1 curr_seq: _CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAGAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAGAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/Mut_A2271Gfrag-c3791e7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_A2271Gfrag-c3791e7c/inputs/seq.fa: 1 curr_seq: _CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAGAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAGAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/Mut_A2271Gfrag-c3791e7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_A2271Gfrag-c3791e7c/inputs/seq.fa: 1 curr_seq: _CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAGAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAGAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/Mut_A2271Gfrag-c3791e7c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Mut_A2271Gfrag-c3791e7c/inputs/seq.fa: 1 curr_seq: _CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAGAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAGAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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: -291.518078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.518078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.518078 (E_RNA) where: Base-Base interactions energy: -14.882 where: short stacking energy: -14.882 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -291.518078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.518078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.518078 (E_RNA) where: Base-Base interactions energy: -14.882 where: short stacking energy: -14.882 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -291.518078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.518078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.518078 (E_RNA) where: Base-Base interactions energy: -14.882 where: short stacking energy: -14.882 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -291.518078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.518078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.518078 (E_RNA) where: Base-Base interactions energy: -14.882 where: short stacking energy: -14.882 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 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: 1 Temperature: 1.100000 Total energy: -291.518078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.518078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.518078 (E_RNA) where: Base-Base interactions energy: -14.882 where: short stacking energy: -14.882 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 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: 1 Temperature: 1.150000 Total energy: -291.518078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.518078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.518078 (E_RNA) where: Base-Base interactions energy: -14.882 where: short stacking energy: -14.882 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -291.518078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.518078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.518078 (E_RNA) where: Base-Base interactions energy: -14.882 where: short stacking energy: -14.882 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -291.518078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.518078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.518078 (E_RNA) where: Base-Base interactions energy: -14.882 where: short stacking energy: -14.882 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -291.518078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.518078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.518078 (E_RNA) where: Base-Base interactions energy: -14.882 where: short stacking energy: -14.882 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -291.518078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.518078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.518078 (E_RNA) where: Base-Base interactions energy: -14.882 where: short stacking energy: -14.882 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -389.606580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.606580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.606580 (E_RNA) where: Base-Base interactions energy: -169.990 where: short stacking energy: -169.775 Base-Backbone interact. energy: 0.084 local terms energy: -219.699783 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -55.693 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -370.251367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.251367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.251367 (E_RNA) where: Base-Base interactions energy: -164.748 where: short stacking energy: -164.748 Base-Backbone interact. energy: 0.188 local terms energy: -205.692050 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -44.664 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -368.145754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.145754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.145754 (E_RNA) where: Base-Base interactions energy: -165.438 where: short stacking energy: -152.680 Base-Backbone interact. energy: -0.404 local terms energy: -202.303694 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -38.345 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -330.752248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.752248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.752248 (E_RNA) where: Base-Base interactions energy: -132.478 where: short stacking energy: -130.110 Base-Backbone interact. energy: 0.054 local terms energy: -198.327931 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -27.744 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -349.494279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.494279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.494279 (E_RNA) where: Base-Base interactions energy: -173.293 where: short stacking energy: -102.919 Base-Backbone interact. energy: 1.778 local terms energy: -177.979793 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -345.586958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.586958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.586958 (E_RNA) where: Base-Base interactions energy: -161.034 where: short stacking energy: -113.251 Base-Backbone interact. energy: -0.294 local terms energy: -184.259580 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -291.655527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.655527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.655527 (E_RNA) where: Base-Base interactions energy: -15.941 where: short stacking energy: -15.941 Base-Backbone interact. energy: -0.000 local terms energy: -275.714157 where: bonds (distance) C4'-P energy: -68.510 bonds (distance) P-C4' energy: -64.408 flat angles C4'-P-C4' energy: -51.833 flat angles P-C4'-P energy: -59.594 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -291.508411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.508411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.508411 (E_RNA) where: Base-Base interactions energy: -16.610 where: short stacking energy: -16.610 Base-Backbone interact. energy: -0.000 local terms energy: -274.898453 where: bonds (distance) C4'-P energy: -67.985 bonds (distance) P-C4' energy: -64.405 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -59.538 tors. eta vs tors. theta energy: -31.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -290.284348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.284348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.284348 (E_RNA) where: Base-Base interactions energy: -18.232 where: short stacking energy: -18.232 Base-Backbone interact. energy: -0.000 local terms energy: -272.052769 where: bonds (distance) C4'-P energy: -68.013 bonds (distance) P-C4' energy: -61.666 flat angles C4'-P-C4' energy: -51.696 flat angles P-C4'-P energy: -59.283 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -288.920473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.920473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.920473 (E_RNA) where: Base-Base interactions energy: -18.976 where: short stacking energy: -18.976 Base-Backbone interact. energy: -0.000 local terms energy: -269.944524 where: bonds (distance) C4'-P energy: -67.603 bonds (distance) P-C4' energy: -60.355 flat angles C4'-P-C4' energy: -51.517 flat angles P-C4'-P energy: -59.028 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -462.555565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.555565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.555565 (E_RNA) where: Base-Base interactions energy: -247.215 where: short stacking energy: -173.941 Base-Backbone interact. energy: -0.161 local terms energy: -215.180179 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -380.756386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.756386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.756386 (E_RNA) where: Base-Base interactions energy: -158.649 where: short stacking energy: -158.408 Base-Backbone interact. energy: -0.261 local terms energy: -221.846385 where: bonds (distance) C4'-P energy: -49.206 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -435.563790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.563790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.563790 (E_RNA) where: Base-Base interactions energy: -235.437 where: short stacking energy: -156.948 Base-Backbone interact. energy: -1.131 local terms energy: -198.995872 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -31.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -495.960019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.960019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.960019 (E_RNA) where: Base-Base interactions energy: -297.966 where: short stacking energy: -146.379 Base-Backbone interact. energy: -2.072 local terms energy: -195.922119 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -32.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -315.902933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.902933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.902933 (E_RNA) where: Base-Base interactions energy: -171.060 where: short stacking energy: -92.778 Base-Backbone interact. energy: 2.258 local terms energy: -147.100986 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: 1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -324.813944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.813944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.813944 (E_RNA) where: Base-Base interactions energy: -169.677 where: short stacking energy: -102.244 Base-Backbone interact. energy: 1.443 local terms energy: -156.580257 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -9.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -243.435599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.435599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.435599 (E_RNA) where: Base-Base interactions energy: -105.842 where: short stacking energy: -75.000 Base-Backbone interact. energy: 4.287 local terms energy: -141.881045 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -1.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -295.894440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.894440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.894440 (E_RNA) where: Base-Base interactions energy: -152.288 where: short stacking energy: -85.405 Base-Backbone interact. energy: -1.460 local terms energy: -142.146555 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -9.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -229.931019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.931019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.931019 (E_RNA) where: Base-Base interactions energy: -89.246 where: short stacking energy: -78.307 Base-Backbone interact. energy: -3.000 local terms energy: -137.684634 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -2.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -191.695579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.695579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.695579 (E_RNA) where: Base-Base interactions energy: -64.935 where: short stacking energy: -62.846 Base-Backbone interact. energy: -1.578 local terms energy: -125.182651 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: 3.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -479.787234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.787234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.787234 (E_RNA) where: Base-Base interactions energy: -244.739 where: short stacking energy: -186.271 Base-Backbone interact. energy: -0.161 local terms energy: -234.887924 where: bonds (distance) C4'-P energy: -52.206 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -54.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -432.873869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.873869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.873869 (E_RNA) where: Base-Base interactions energy: -230.374 where: short stacking energy: -146.974 Base-Backbone interact. energy: -1.199 local terms energy: -201.300975 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -513.289376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.289376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.289376 (E_RNA) where: Base-Base interactions energy: -311.601 where: short stacking energy: -146.621 Base-Backbone interact. energy: -0.321 local terms energy: -201.367398 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -40.314 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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -402.090255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.090255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.090255 (E_RNA) where: Base-Base interactions energy: -197.296 where: short stacking energy: -124.518 Base-Backbone interact. energy: -1.071 local terms energy: -203.723572 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -357.266689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.266689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.266689 (E_RNA) where: Base-Base interactions energy: -193.017 where: short stacking energy: -125.441 Base-Backbone interact. energy: -3.433 local terms energy: -160.816798 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -15.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -326.749115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.749115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.749115 (E_RNA) where: Base-Base interactions energy: -176.883 where: short stacking energy: -84.993 Base-Backbone interact. energy: -1.825 local terms energy: -148.040945 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -10.651 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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -287.468595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.468595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.468595 (E_RNA) where: Base-Base interactions energy: -144.625 where: short stacking energy: -98.973 Base-Backbone interact. energy: -0.424 local terms energy: -142.418967 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -19.836 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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -314.496404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.496404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.496404 (E_RNA) where: Base-Base interactions energy: -170.705 where: short stacking energy: -98.857 Base-Backbone interact. energy: 4.382 local terms energy: -148.173131 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -10.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -209.750494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.750494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.750494 (E_RNA) where: Base-Base interactions energy: -92.633 where: short stacking energy: -72.852 Base-Backbone interact. energy: -0.189 local terms energy: -116.928571 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: 10.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -203.527312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.527312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.527312 (E_RNA) where: Base-Base interactions energy: -67.208 where: short stacking energy: -52.598 Base-Backbone interact. energy: 2.134 local terms energy: -138.453207 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: 7.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -484.495042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.495042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.495042 (E_RNA) where: Base-Base interactions energy: -273.748 where: short stacking energy: -170.958 Base-Backbone interact. energy: -1.832 local terms energy: -208.915912 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -559.115579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.115579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.115579 (E_RNA) where: Base-Base interactions energy: -357.950 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.912 local terms energy: -200.253742 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -401.157268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.157268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.157268 (E_RNA) where: Base-Base interactions energy: -224.507 where: short stacking energy: -144.202 Base-Backbone interact. energy: 0.696 local terms energy: -177.346695 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -455.763873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.763873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.763873 (E_RNA) where: Base-Base interactions energy: -266.547 where: short stacking energy: -146.069 Base-Backbone interact. energy: -0.515 local terms energy: -188.702768 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -366.841080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.841080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.841080 (E_RNA) where: Base-Base interactions energy: -205.426 where: short stacking energy: -114.620 Base-Backbone interact. energy: -0.048 local terms energy: -161.366276 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -17.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -353.600054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.600054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.600054 (E_RNA) where: Base-Base interactions energy: -188.420 where: short stacking energy: -92.500 Base-Backbone interact. energy: 0.027 local terms energy: -165.206602 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -11.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -254.571289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.571289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.571289 (E_RNA) where: Base-Base interactions energy: -88.652 where: short stacking energy: -84.162 Base-Backbone interact. energy: 0.775 local terms energy: -166.694630 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -12.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -324.070358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.070358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.070358 (E_RNA) where: Base-Base interactions energy: -174.181 where: short stacking energy: -92.930 Base-Backbone interact. energy: -0.211 local terms energy: -149.677687 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -20.861 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: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -223.895116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.895116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.895116 (E_RNA) where: Base-Base interactions energy: -84.610 where: short stacking energy: -56.776 Base-Backbone interact. energy: 0.048 local terms energy: -139.333562 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: 0.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -204.556957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.556957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.556957 (E_RNA) where: Base-Base interactions energy: -74.185 where: short stacking energy: -58.665 Base-Backbone interact. energy: 0.093 local terms energy: -130.464945 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -4.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -604.891444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.891444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.891444 (E_RNA) where: Base-Base interactions energy: -387.196 where: short stacking energy: -184.867 Base-Backbone interact. energy: -1.019 local terms energy: -216.676386 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -547.136851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.136851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.136851 (E_RNA) where: Base-Base interactions energy: -331.678 where: short stacking energy: -176.372 Base-Backbone interact. energy: 0.014 local terms energy: -215.472987 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -43.932 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: 6 Temperature: 1.000000 Total energy: -516.288556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.288556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.288556 (E_RNA) where: Base-Base interactions energy: -299.759 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.672 local terms energy: -215.857547 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -403.332227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.332227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.332227 (E_RNA) where: Base-Base interactions energy: -213.425 where: short stacking energy: -146.278 Base-Backbone interact. energy: -0.701 local terms energy: -189.206774 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -29.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -414.562591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.562591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.562591 (E_RNA) where: Base-Base interactions energy: -241.546 where: short stacking energy: -127.724 Base-Backbone interact. energy: -0.186 local terms energy: -172.830422 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -28.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -342.254665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.254665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.254665 (E_RNA) where: Base-Base interactions energy: -191.274 where: short stacking energy: -110.056 Base-Backbone interact. energy: -1.016 local terms energy: -149.964862 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -8.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -350.881753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.881753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.881753 (E_RNA) where: Base-Base interactions energy: -202.393 where: short stacking energy: -114.050 Base-Backbone interact. energy: -0.390 local terms energy: -148.099340 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -12.055 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: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -240.336586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.336586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.336586 (E_RNA) where: Base-Base interactions energy: -92.615 where: short stacking energy: -77.613 Base-Backbone interact. energy: -1.225 local terms energy: -146.496450 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -9.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -229.211691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.211691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.211691 (E_RNA) where: Base-Base interactions energy: -96.983 where: short stacking energy: -66.995 Base-Backbone interact. energy: -0.640 local terms energy: -131.588449 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -23.390 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: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -224.010279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.010279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.010279 (E_RNA) where: Base-Base interactions energy: -85.236 where: short stacking energy: -67.863 Base-Backbone interact. energy: -0.529 local terms energy: -138.244858 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: 5.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -619.019911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.019911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.019911 (E_RNA) where: Base-Base interactions energy: -393.465 where: short stacking energy: -187.158 Base-Backbone interact. energy: 0.063 local terms energy: -225.618181 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -52.246 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: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -561.020094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.020094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.020094 (E_RNA) where: Base-Base interactions energy: -338.587 where: short stacking energy: -188.882 Base-Backbone interact. energy: -0.753 local terms energy: -221.679585 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -562.781129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.781129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.781129 (E_RNA) where: Base-Base interactions energy: -365.846 where: short stacking energy: -185.903 Base-Backbone interact. energy: 0.526 local terms energy: -197.460860 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -41.916 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: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -469.440403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.440403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.440403 (E_RNA) where: Base-Base interactions energy: -282.191 where: short stacking energy: -130.558 Base-Backbone interact. energy: -0.859 local terms energy: -186.391031 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -397.114757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.114757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.114757 (E_RNA) where: Base-Base interactions energy: -224.586 where: short stacking energy: -126.907 Base-Backbone interact. energy: -1.420 local terms energy: -171.108933 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -383.894866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.894866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.894866 (E_RNA) where: Base-Base interactions energy: -218.011 where: short stacking energy: -108.680 Base-Backbone interact. energy: -1.775 local terms energy: -164.108648 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -361.456716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.456716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.456716 (E_RNA) where: Base-Base interactions energy: -208.355 where: short stacking energy: -127.675 Base-Backbone interact. energy: -1.537 local terms energy: -151.564850 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -20.113 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: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -254.161872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.161872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.161872 (E_RNA) where: Base-Base interactions energy: -119.541 where: short stacking energy: -77.545 Base-Backbone interact. energy: 0.146 local terms energy: -134.766943 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -8.254 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: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -231.794448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.794448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.794448 (E_RNA) where: Base-Base interactions energy: -112.048 where: short stacking energy: -92.698 Base-Backbone interact. energy: 3.123 local terms energy: -122.868879 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -1.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -186.123095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.123095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.123095 (E_RNA) where: Base-Base interactions energy: -69.789 where: short stacking energy: -47.044 Base-Backbone interact. energy: 0.365 local terms energy: -116.699144 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: 11.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -588.037649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.037649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.037649 (E_RNA) where: Base-Base interactions energy: -354.494 where: short stacking energy: -181.020 Base-Backbone interact. energy: 0.129 local terms energy: -233.673210 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -625.943791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.943791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.943791 (E_RNA) where: Base-Base interactions energy: -400.942 where: short stacking energy: -192.498 Base-Backbone interact. energy: -1.445 local terms energy: -223.556673 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -55.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -554.903204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.903204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.903204 (E_RNA) where: Base-Base interactions energy: -333.781 where: short stacking energy: -177.996 Base-Backbone interact. energy: -1.000 local terms energy: -220.122840 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -501.478637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.478637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.478637 (E_RNA) where: Base-Base interactions energy: -306.667 where: short stacking energy: -150.532 Base-Backbone interact. energy: 0.794 local terms energy: -195.605422 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -493.114595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.114595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.114595 (E_RNA) where: Base-Base interactions energy: -303.617 where: short stacking energy: -141.100 Base-Backbone interact. energy: -1.620 local terms energy: -187.877625 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -358.907881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.907881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.907881 (E_RNA) where: Base-Base interactions energy: -197.352 where: short stacking energy: -118.924 Base-Backbone interact. energy: -0.850 local terms energy: -160.706177 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -22.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -361.237801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.237801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.237801 (E_RNA) where: Base-Base interactions energy: -208.428 where: short stacking energy: -118.957 Base-Backbone interact. energy: 0.695 local terms energy: -153.504850 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -255.218277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.218277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.218277 (E_RNA) where: Base-Base interactions energy: -121.855 where: short stacking energy: -75.887 Base-Backbone interact. energy: -0.917 local terms energy: -132.445473 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: 0.947 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: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -225.045491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.045491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.045491 (E_RNA) where: Base-Base interactions energy: -94.318 where: short stacking energy: -79.808 Base-Backbone interact. energy: -0.395 local terms energy: -130.332480 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -6.932 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: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -190.006791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.006791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.006791 (E_RNA) where: Base-Base interactions energy: -56.979 where: short stacking energy: -44.596 Base-Backbone interact. energy: -0.463 local terms energy: -132.565510 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: 10.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -582.717552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.717552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.717552 (E_RNA) where: Base-Base interactions energy: -353.077 where: short stacking energy: -194.864 Base-Backbone interact. energy: -1.336 local terms energy: -228.304085 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -48.953 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -603.554814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.554814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.554814 (E_RNA) where: Base-Base interactions energy: -386.720 where: short stacking energy: -186.841 Base-Backbone interact. energy: -1.123 local terms energy: -215.711890 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -53.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -601.392255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.392255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.392255 (E_RNA) where: Base-Base interactions energy: -376.143 where: short stacking energy: -185.984 Base-Backbone interact. energy: -1.172 local terms energy: -224.077294 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -564.882762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.882762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.882762 (E_RNA) where: Base-Base interactions energy: -357.429 where: short stacking energy: -162.999 Base-Backbone interact. energy: -1.838 local terms energy: -205.615758 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -49.050 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -43.272 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: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -528.224303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.224303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.224303 (E_RNA) where: Base-Base interactions energy: -344.363 where: short stacking energy: -157.640 Base-Backbone interact. energy: 0.441 local terms energy: -184.302301 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -382.569931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.569931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.569931 (E_RNA) where: Base-Base interactions energy: -227.427 where: short stacking energy: -123.889 Base-Backbone interact. energy: 0.387 local terms energy: -155.530688 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -357.548102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.548102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.548102 (E_RNA) where: Base-Base interactions energy: -191.332 where: short stacking energy: -107.843 Base-Backbone interact. energy: 2.050 local terms energy: -168.265763 where: bonds (distance) C4'-P energy: -51.569 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -22.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -246.289931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.289931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.289931 (E_RNA) where: Base-Base interactions energy: -103.635 where: short stacking energy: -92.402 Base-Backbone interact. energy: 0.497 local terms energy: -143.152518 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -244.110302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.110302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.110302 (E_RNA) where: Base-Base interactions energy: -96.138 where: short stacking energy: -82.307 Base-Backbone interact. energy: -0.885 local terms energy: -147.088060 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -8.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -206.834250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.834250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.834250 (E_RNA) where: Base-Base interactions energy: -81.006 where: short stacking energy: -77.477 Base-Backbone interact. energy: 0.251 local terms energy: -126.079007 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: 5.404 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: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -633.093403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.093403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.093403 (E_RNA) where: Base-Base interactions energy: -399.111 where: short stacking energy: -198.525 Base-Backbone interact. energy: -0.096 local terms energy: -233.886391 where: bonds (distance) C4'-P energy: -50.810 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -567.345041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.345041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.345041 (E_RNA) where: Base-Base interactions energy: -368.427 where: short stacking energy: -179.135 Base-Backbone interact. energy: 0.281 local terms energy: -199.198853 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -622.129144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.129144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.129144 (E_RNA) where: Base-Base interactions energy: -400.962 where: short stacking energy: -188.191 Base-Backbone interact. energy: -1.546 local terms energy: -219.621200 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -576.011169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.011169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.011169 (E_RNA) where: Base-Base interactions energy: -370.884 where: short stacking energy: -167.426 Base-Backbone interact. energy: -1.491 local terms energy: -203.636491 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -573.155419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.155419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.155419 (E_RNA) where: Base-Base interactions energy: -365.671 where: short stacking energy: -175.471 Base-Backbone interact. energy: 0.288 local terms energy: -207.771929 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -43.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -422.852664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.852664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.852664 (E_RNA) where: Base-Base interactions energy: -247.729 where: short stacking energy: -130.188 Base-Backbone interact. energy: 2.128 local terms energy: -177.252031 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -367.351696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.351696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.351696 (E_RNA) where: Base-Base interactions energy: -202.838 where: short stacking energy: -108.405 Base-Backbone interact. energy: -0.855 local terms energy: -163.658784 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -11.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -252.134043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.134043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.134043 (E_RNA) where: Base-Base interactions energy: -131.859 where: short stacking energy: -88.286 Base-Backbone interact. energy: -0.415 local terms energy: -119.860419 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -5.614 tors. eta vs tors. theta energy: -7.006 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: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -251.663073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.663073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.663073 (E_RNA) where: Base-Base interactions energy: -111.362 where: short stacking energy: -100.983 Base-Backbone interact. energy: -1.193 local terms energy: -139.107556 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -7.015 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: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -208.250146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.250146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.250146 (E_RNA) where: Base-Base interactions energy: -71.408 where: short stacking energy: -62.808 Base-Backbone interact. energy: 3.633 local terms energy: -140.475231 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: 10.394 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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -649.857456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.857456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.857456 (E_RNA) where: Base-Base interactions energy: -422.345 where: short stacking energy: -202.515 Base-Backbone interact. energy: -0.322 local terms energy: -227.190299 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -54.770 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: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -640.094464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.094464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.094464 (E_RNA) where: Base-Base interactions energy: -415.225 where: short stacking energy: -206.919 Base-Backbone interact. energy: -2.233 local terms energy: -222.636389 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -51.784 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: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -533.580780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.580780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.580780 (E_RNA) where: Base-Base interactions energy: -323.803 where: short stacking energy: -173.299 Base-Backbone interact. energy: -2.272 local terms energy: -207.506587 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -53.946 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -44.724 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: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -624.580594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.580594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.580594 (E_RNA) where: Base-Base interactions energy: -413.403 where: short stacking energy: -180.487 Base-Backbone interact. energy: -1.043 local terms energy: -210.134013 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -550.945927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.945927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.945927 (E_RNA) where: Base-Base interactions energy: -342.300 where: short stacking energy: -148.511 Base-Backbone interact. energy: -0.965 local terms energy: -207.681060 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -455.187331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.187331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.187331 (E_RNA) where: Base-Base interactions energy: -278.788 where: short stacking energy: -139.819 Base-Backbone interact. energy: 1.781 local terms energy: -178.180434 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -390.650444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.650444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.650444 (E_RNA) where: Base-Base interactions energy: -205.528 where: short stacking energy: -120.185 Base-Backbone interact. energy: 1.059 local terms energy: -186.181667 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -16.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -251.482514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.482514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.482514 (E_RNA) where: Base-Base interactions energy: -120.283 where: short stacking energy: -89.153 Base-Backbone interact. energy: -0.462 local terms energy: -130.737368 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -213.854424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.854424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.854424 (E_RNA) where: Base-Base interactions energy: -88.630 where: short stacking energy: -64.266 Base-Backbone interact. energy: -0.539 local terms energy: -124.686363 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: 5.699 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: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -208.989722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.989722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.989722 (E_RNA) where: Base-Base interactions energy: -75.586 where: short stacking energy: -71.124 Base-Backbone interact. energy: 1.077 local terms energy: -134.480663 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -6.204 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: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -660.003620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.003620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.003620 (E_RNA) where: Base-Base interactions energy: -423.924 where: short stacking energy: -189.919 Base-Backbone interact. energy: -2.389 local terms energy: -233.690149 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -53.603 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -54.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -630.370184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.370184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.370184 (E_RNA) where: Base-Base interactions energy: -417.223 where: short stacking energy: -208.585 Base-Backbone interact. energy: 2.759 local terms energy: -215.905975 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -54.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -640.088824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.088824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.088824 (E_RNA) where: Base-Base interactions energy: -425.686 where: short stacking energy: -200.259 Base-Backbone interact. energy: -0.783 local terms energy: -213.619271 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -55.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -456.058567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.058567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.058567 (E_RNA) where: Base-Base interactions energy: -275.550 where: short stacking energy: -143.649 Base-Backbone interact. energy: -1.638 local terms energy: -178.871214 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -31.957 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: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -564.879377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.879377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.879377 (E_RNA) where: Base-Base interactions energy: -355.544 where: short stacking energy: -169.973 Base-Backbone interact. energy: -0.729 local terms energy: -208.606453 where: bonds (distance) C4'-P energy: -51.556 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -432.551987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.551987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.551987 (E_RNA) where: Base-Base interactions energy: -248.550 where: short stacking energy: -145.241 Base-Backbone interact. energy: -0.319 local terms energy: -183.683187 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -34.135 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: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -362.251681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.251681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.251681 (E_RNA) where: Base-Base interactions energy: -210.068 where: short stacking energy: -110.611 Base-Backbone interact. energy: -0.237 local terms energy: -151.946821 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -16.985 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: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -257.375263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.375263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.375263 (E_RNA) where: Base-Base interactions energy: -104.654 where: short stacking energy: -85.611 Base-Backbone interact. energy: -0.173 local terms energy: -152.548280 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -16.289 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: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -215.040833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.040833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.040833 (E_RNA) where: Base-Base interactions energy: -62.184 where: short stacking energy: -50.207 Base-Backbone interact. energy: -1.110 local terms energy: -151.746878 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -233.546501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.546501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.546501 (E_RNA) where: Base-Base interactions energy: -93.083 where: short stacking energy: -83.659 Base-Backbone interact. energy: -0.332 local terms energy: -140.131237 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -14.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -667.572461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.572461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.572461 (E_RNA) where: Base-Base interactions energy: -444.282 where: short stacking energy: -193.056 Base-Backbone interact. energy: -1.645 local terms energy: -221.645138 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -49.518 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -52.525 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: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -649.161514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.161514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.161514 (E_RNA) where: Base-Base interactions energy: -431.036 where: short stacking energy: -209.958 Base-Backbone interact. energy: -0.143 local terms energy: -217.981941 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -61.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -650.589311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.589311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.589311 (E_RNA) where: Base-Base interactions energy: -428.295 where: short stacking energy: -184.163 Base-Backbone interact. energy: -1.063 local terms energy: -221.231426 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -54.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -577.681427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.681427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.681427 (E_RNA) where: Base-Base interactions energy: -368.352 where: short stacking energy: -193.585 Base-Backbone interact. energy: 2.613 local terms energy: -211.941570 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -52.237 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: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -452.039537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.039537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.039537 (E_RNA) where: Base-Base interactions energy: -274.486 where: short stacking energy: -131.828 Base-Backbone interact. energy: -0.252 local terms energy: -177.302058 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -473.878958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.878958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.878958 (E_RNA) where: Base-Base interactions energy: -296.013 where: short stacking energy: -132.789 Base-Backbone interact. energy: -0.338 local terms energy: -177.527277 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -331.651176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.651176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.651176 (E_RNA) where: Base-Base interactions energy: -184.429 where: short stacking energy: -110.817 Base-Backbone interact. energy: -0.680 local terms energy: -146.541780 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -15.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -253.300893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.300893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.300893 (E_RNA) where: Base-Base interactions energy: -98.149 where: short stacking energy: -88.482 Base-Backbone interact. energy: -0.806 local terms energy: -154.346372 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -9.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -217.231067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.231067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.231067 (E_RNA) where: Base-Base interactions energy: -90.125 where: short stacking energy: -87.455 Base-Backbone interact. energy: 2.718 local terms energy: -129.823855 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -7.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -208.782477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.782477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.782477 (E_RNA) where: Base-Base interactions energy: -93.775 where: short stacking energy: -79.676 Base-Backbone interact. energy: 1.142 local terms energy: -116.149432 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: 3.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -658.771513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.771513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.771513 (E_RNA) where: Base-Base interactions energy: -427.886 where: short stacking energy: -210.398 Base-Backbone interact. energy: 0.096 local terms energy: -230.981847 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -62.980 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: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -631.996763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.996763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.996763 (E_RNA) where: Base-Base interactions energy: -397.075 where: short stacking energy: -181.718 Base-Backbone interact. energy: -2.651 local terms energy: -232.270515 where: bonds (distance) C4'-P energy: -52.510 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -675.378040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.378040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.378040 (E_RNA) where: Base-Base interactions energy: -453.616 where: short stacking energy: -197.007 Base-Backbone interact. energy: -1.026 local terms energy: -220.735988 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -58.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -582.610357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.610357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.610357 (E_RNA) where: Base-Base interactions energy: -383.592 where: short stacking energy: -190.086 Base-Backbone interact. energy: -0.129 local terms energy: -198.889839 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -57.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -516.789924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.789924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.789924 (E_RNA) where: Base-Base interactions energy: -322.924 where: short stacking energy: -159.829 Base-Backbone interact. energy: 0.313 local terms energy: -194.178646 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -40.779 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: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -396.791682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.791682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.791682 (E_RNA) where: Base-Base interactions energy: -236.398 where: short stacking energy: -112.038 Base-Backbone interact. energy: -1.103 local terms energy: -159.290421 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -23.846 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: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -354.056020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.056020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.056020 (E_RNA) where: Base-Base interactions energy: -195.218 where: short stacking energy: -84.524 Base-Backbone interact. energy: -0.646 local terms energy: -158.191392 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -14.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -315.723801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.723801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.723801 (E_RNA) where: Base-Base interactions energy: -166.425 where: short stacking energy: -84.592 Base-Backbone interact. energy: -0.729 local terms energy: -148.570557 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -17.960 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: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -246.093076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.093076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.093076 (E_RNA) where: Base-Base interactions energy: -106.902 where: short stacking energy: -85.510 Base-Backbone interact. energy: -0.219 local terms energy: -138.971804 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -4.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -226.060635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.060635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.060635 (E_RNA) where: Base-Base interactions energy: -95.968 where: short stacking energy: -62.890 Base-Backbone interact. energy: -1.125 local terms energy: -128.967335 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: 0.681 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: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -663.929316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.929316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.929316 (E_RNA) where: Base-Base interactions energy: -419.406 where: short stacking energy: -211.950 Base-Backbone interact. energy: 2.147 local terms energy: -246.670262 where: bonds (distance) C4'-P energy: -54.905 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -63.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -678.388819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.388819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.388819 (E_RNA) where: Base-Base interactions energy: -458.423 where: short stacking energy: -194.999 Base-Backbone interact. energy: -0.377 local terms energy: -219.589206 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -57.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -632.662889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.662889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.662889 (E_RNA) where: Base-Base interactions energy: -424.479 where: short stacking energy: -173.711 Base-Backbone interact. energy: -1.172 local terms energy: -207.012095 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -52.119 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: 15 Temperature: 1.050000 Total energy: -595.524293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.524293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.524293 (E_RNA) where: Base-Base interactions energy: -374.024 where: short stacking energy: -179.288 Base-Backbone interact. energy: 4.090 local terms energy: -225.591168 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -41.545 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -533.309874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.309874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.309874 (E_RNA) where: Base-Base interactions energy: -343.336 where: short stacking energy: -172.318 Base-Backbone interact. energy: -0.023 local terms energy: -189.951030 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -388.879197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.879197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.879197 (E_RNA) where: Base-Base interactions energy: -221.979 where: short stacking energy: -116.106 Base-Backbone interact. energy: -0.253 local terms energy: -166.647980 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -383.149885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.149885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.149885 (E_RNA) where: Base-Base interactions energy: -207.367 where: short stacking energy: -119.120 Base-Backbone interact. energy: -0.104 local terms energy: -175.678998 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -26.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -392.561396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.561396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.561396 (E_RNA) where: Base-Base interactions energy: -226.808 where: short stacking energy: -115.705 Base-Backbone interact. energy: -0.517 local terms energy: -165.236411 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -20.683 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: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -211.300442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.300442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.300442 (E_RNA) where: Base-Base interactions energy: -71.916 where: short stacking energy: -71.744 Base-Backbone interact. energy: -0.985 local terms energy: -138.399706 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -21.164 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: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -217.066923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.066923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.066923 (E_RNA) where: Base-Base interactions energy: -89.320 where: short stacking energy: -62.713 Base-Backbone interact. energy: -0.808 local terms energy: -126.938843 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -5.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -701.822001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.822001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.822001 (E_RNA) where: Base-Base interactions energy: -477.207 where: short stacking energy: -209.633 Base-Backbone interact. energy: -0.702 local terms energy: -223.912349 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -55.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -627.719322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.719322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.719322 (E_RNA) where: Base-Base interactions energy: -401.264 where: short stacking energy: -204.592 Base-Backbone interact. energy: 0.994 local terms energy: -227.449290 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -55.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -612.084574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.084574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.084574 (E_RNA) where: Base-Base interactions energy: -397.916 where: short stacking energy: -177.986 Base-Backbone interact. energy: 2.482 local terms energy: -216.650196 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -58.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -608.198479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.198479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.198479 (E_RNA) where: Base-Base interactions energy: -402.340 where: short stacking energy: -167.853 Base-Backbone interact. energy: -1.140 local terms energy: -204.718365 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -53.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -507.879780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.879780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.879780 (E_RNA) where: Base-Base interactions energy: -332.441 where: short stacking energy: -152.017 Base-Backbone interact. energy: -0.344 local terms energy: -175.094975 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -30.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -423.992440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.992440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.992440 (E_RNA) where: Base-Base interactions energy: -244.344 where: short stacking energy: -138.245 Base-Backbone interact. energy: -0.949 local terms energy: -178.699892 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -409.587215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.587215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.587215 (E_RNA) where: Base-Base interactions energy: -234.634 where: short stacking energy: -122.936 Base-Backbone interact. energy: -1.513 local terms energy: -173.440437 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -25.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -352.728821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.728821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.728821 (E_RNA) where: Base-Base interactions energy: -195.833 where: short stacking energy: -108.062 Base-Backbone interact. energy: -0.332 local terms energy: -156.564369 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -26.246 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: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -263.535496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.535496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.535496 (E_RNA) where: Base-Base interactions energy: -127.065 where: short stacking energy: -79.191 Base-Backbone interact. energy: -0.493 local terms energy: -135.977286 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -17.136 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: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -212.019928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.019928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.019928 (E_RNA) where: Base-Base interactions energy: -86.507 where: short stacking energy: -70.241 Base-Backbone interact. energy: -1.804 local terms energy: -123.709033 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: 4.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -697.586185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.586185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.586185 (E_RNA) where: Base-Base interactions energy: -459.158 where: short stacking energy: -206.322 Base-Backbone interact. energy: -1.546 local terms energy: -236.881296 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -60.185 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: 17 Temperature: 0.950000 Total energy: -653.897631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.897631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.897631 (E_RNA) where: Base-Base interactions energy: -433.171 where: short stacking energy: -213.548 Base-Backbone interact. energy: 1.440 local terms energy: -222.165850 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -56.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -621.823516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.823516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.823516 (E_RNA) where: Base-Base interactions energy: -402.065 where: short stacking energy: -199.613 Base-Backbone interact. energy: -2.476 local terms energy: -217.282430 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -54.391 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: 17 Temperature: 1.050000 Total energy: -614.638702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.638702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.638702 (E_RNA) where: Base-Base interactions energy: -413.707 where: short stacking energy: -175.679 Base-Backbone interact. energy: 1.412 local terms energy: -202.343979 where: bonds (distance) C4'-P energy: -52.810 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -517.685484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.685484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.685484 (E_RNA) where: Base-Base interactions energy: -330.526 where: short stacking energy: -146.566 Base-Backbone interact. energy: -0.475 local terms energy: -186.684498 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -52.856 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -31.390 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: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -456.397290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.397290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.397290 (E_RNA) where: Base-Base interactions energy: -270.547 where: short stacking energy: -131.078 Base-Backbone interact. energy: 2.671 local terms energy: -188.521895 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -53.995 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -29.924 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: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -442.741130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.741130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.741130 (E_RNA) where: Base-Base interactions energy: -262.538 where: short stacking energy: -131.634 Base-Backbone interact. energy: 0.701 local terms energy: -180.904487 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -34.286 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: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -351.179796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.179796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.179796 (E_RNA) where: Base-Base interactions energy: -204.129 where: short stacking energy: -126.167 Base-Backbone interact. energy: -0.954 local terms energy: -146.096982 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -24.787 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: 17 Temperature: 1.300000 Total energy: -266.620590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.620590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.620590 (E_RNA) where: Base-Base interactions energy: -128.133 where: short stacking energy: -86.164 Base-Backbone interact. energy: 0.157 local terms energy: -138.644606 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: 1.038 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: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -216.992394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.992394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.992394 (E_RNA) where: Base-Base interactions energy: -95.780 where: short stacking energy: -59.369 Base-Backbone interact. energy: -0.301 local terms energy: -120.911200 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -1.005 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: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -710.482499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.482499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.482499 (E_RNA) where: Base-Base interactions energy: -482.050 where: short stacking energy: -220.125 Base-Backbone interact. energy: 0.033 local terms energy: -228.465510 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -58.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -641.804696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.804696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.804696 (E_RNA) where: Base-Base interactions energy: -424.374 where: short stacking energy: -202.639 Base-Backbone interact. energy: -0.514 local terms energy: -216.916793 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -600.834420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.834420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.834420 (E_RNA) where: Base-Base interactions energy: -409.576 where: short stacking energy: -176.452 Base-Backbone interact. energy: -0.923 local terms energy: -190.335242 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -45.576 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: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -593.287691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.287691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.287691 (E_RNA) where: Base-Base interactions energy: -362.115 where: short stacking energy: -178.342 Base-Backbone interact. energy: 0.959 local terms energy: -232.131407 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -54.011 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: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -541.658918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.658918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.658918 (E_RNA) where: Base-Base interactions energy: -356.971 where: short stacking energy: -170.272 Base-Backbone interact. energy: -1.223 local terms energy: -183.464950 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -454.281034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.281034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.281034 (E_RNA) where: Base-Base interactions energy: -269.676 where: short stacking energy: -123.618 Base-Backbone interact. energy: -0.543 local terms energy: -184.062654 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -436.875967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.875967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.875967 (E_RNA) where: Base-Base interactions energy: -248.737 where: short stacking energy: -119.819 Base-Backbone interact. energy: -1.244 local terms energy: -186.894930 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -352.810090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.810090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.810090 (E_RNA) where: Base-Base interactions energy: -191.953 where: short stacking energy: -123.872 Base-Backbone interact. energy: -0.522 local terms energy: -160.334952 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -214.017851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.017851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.017851 (E_RNA) where: Base-Base interactions energy: -64.245 where: short stacking energy: -50.320 Base-Backbone interact. energy: 1.230 local terms energy: -151.002682 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: 5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -204.602941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.602941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.602941 (E_RNA) where: Base-Base interactions energy: -81.114 where: short stacking energy: -69.039 Base-Backbone interact. energy: 0.668 local terms energy: -124.157826 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: 8.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -696.574761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.574761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.574761 (E_RNA) where: Base-Base interactions energy: -465.826 where: short stacking energy: -209.878 Base-Backbone interact. energy: -0.588 local terms energy: -230.160769 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -62.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -676.341701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.341701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.341701 (E_RNA) where: Base-Base interactions energy: -449.042 where: short stacking energy: -209.833 Base-Backbone interact. energy: 0.578 local terms energy: -227.877897 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -50.941 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: 19 Temperature: 1.000000 Total energy: -595.367597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.367597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.367597 (E_RNA) where: Base-Base interactions energy: -383.269 where: short stacking energy: -152.661 Base-Backbone interact. energy: -0.654 local terms energy: -211.444241 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -554.038953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.038953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.038953 (E_RNA) where: Base-Base interactions energy: -357.064 where: short stacking energy: -186.278 Base-Backbone interact. energy: 1.682 local terms energy: -198.657173 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -577.693772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.693772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.693772 (E_RNA) where: Base-Base interactions energy: -365.852 where: short stacking energy: -161.722 Base-Backbone interact. energy: 1.409 local terms energy: -213.250730 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -441.404757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.404757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.404757 (E_RNA) where: Base-Base interactions energy: -251.638 where: short stacking energy: -130.189 Base-Backbone interact. energy: -0.286 local terms energy: -189.481014 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -27.797 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: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -408.590868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.590868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.590868 (E_RNA) where: Base-Base interactions energy: -239.455 where: short stacking energy: -111.531 Base-Backbone interact. energy: 1.684 local terms energy: -170.819032 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -351.103042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.103042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.103042 (E_RNA) where: Base-Base interactions energy: -188.498 where: short stacking energy: -97.577 Base-Backbone interact. energy: -1.074 local terms energy: -161.530902 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -12.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -211.929729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.929729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.929729 (E_RNA) where: Base-Base interactions energy: -73.597 where: short stacking energy: -67.950 Base-Backbone interact. energy: 0.969 local terms energy: -139.301602 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: 5.384 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: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -235.684245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.684245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.684245 (E_RNA) where: Base-Base interactions energy: -101.472 where: short stacking energy: -58.227 Base-Backbone interact. energy: 1.122 local terms energy: -135.334542 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: 1.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -669.411207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.411207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.411207 (E_RNA) where: Base-Base interactions energy: -444.089 where: short stacking energy: -198.062 Base-Backbone interact. energy: -0.350 local terms energy: -224.971960 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -689.599338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.599338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.599338 (E_RNA) where: Base-Base interactions energy: -462.341 where: short stacking energy: -196.185 Base-Backbone interact. energy: 0.694 local terms energy: -227.952937 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -549.288194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.288194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.288194 (E_RNA) where: Base-Base interactions energy: -340.785 where: short stacking energy: -167.628 Base-Backbone interact. energy: 2.144 local terms energy: -210.647682 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -584.957802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.957802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.957802 (E_RNA) where: Base-Base interactions energy: -399.830 where: short stacking energy: -156.726 Base-Backbone interact. energy: 0.110 local terms energy: -185.237538 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -40.225 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: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -553.638436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.638436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.638436 (E_RNA) where: Base-Base interactions energy: -342.759 where: short stacking energy: -151.005 Base-Backbone interact. energy: -0.339 local terms energy: -210.540463 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -439.635282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.635282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.635282 (E_RNA) where: Base-Base interactions energy: -266.391 where: short stacking energy: -133.251 Base-Backbone interact. energy: -0.021 local terms energy: -173.223814 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -16.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -412.165297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.165297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.165297 (E_RNA) where: Base-Base interactions energy: -229.631 where: short stacking energy: -118.900 Base-Backbone interact. energy: -1.018 local terms energy: -181.516146 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -26.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -333.312970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.312970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.312970 (E_RNA) where: Base-Base interactions energy: -173.103 where: short stacking energy: -88.517 Base-Backbone interact. energy: -0.261 local terms energy: -159.948971 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -10.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -224.165183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.165183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.165183 (E_RNA) where: Base-Base interactions energy: -115.151 where: short stacking energy: -80.452 Base-Backbone interact. energy: 1.695 local terms energy: -110.708597 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -2.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -198.325565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.325565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.325565 (E_RNA) where: Base-Base interactions energy: -74.802 where: short stacking energy: -60.606 Base-Backbone interact. energy: -0.804 local terms energy: -122.720064 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: 5.586 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: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -675.458742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.458742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.458742 (E_RNA) where: Base-Base interactions energy: -458.521 where: short stacking energy: -188.454 Base-Backbone interact. energy: -0.579 local terms energy: -216.358666 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -43.081 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: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -672.344700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.344700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.344700 (E_RNA) where: Base-Base interactions energy: -456.197 where: short stacking energy: -193.620 Base-Backbone interact. energy: -0.116 local terms energy: -216.031649 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -56.632 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: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -575.526971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.526971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.526971 (E_RNA) where: Base-Base interactions energy: -352.680 where: short stacking energy: -208.490 Base-Backbone interact. energy: 1.240 local terms energy: -224.086632 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -57.198 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: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -571.205592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.205592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.205592 (E_RNA) where: Base-Base interactions energy: -383.230 where: short stacking energy: -147.938 Base-Backbone interact. energy: 1.823 local terms energy: -189.798495 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -34.478 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: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -575.231239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.231239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.231239 (E_RNA) where: Base-Base interactions energy: -366.232 where: short stacking energy: -178.055 Base-Backbone interact. energy: 0.339 local terms energy: -209.338590 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -53.490 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: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -464.846046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.846046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.846046 (E_RNA) where: Base-Base interactions energy: -277.192 where: short stacking energy: -119.975 Base-Backbone interact. energy: -0.592 local terms energy: -187.061902 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -25.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -440.003609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.003609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.003609 (E_RNA) where: Base-Base interactions energy: -262.012 where: short stacking energy: -136.406 Base-Backbone interact. energy: -0.850 local terms energy: -177.141963 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -343.295577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.295577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.295577 (E_RNA) where: Base-Base interactions energy: -179.559 where: short stacking energy: -85.431 Base-Backbone interact. energy: -0.237 local terms energy: -163.499290 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -14.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -206.482751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.482751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.482751 (E_RNA) where: Base-Base interactions energy: -65.400 where: short stacking energy: -56.194 Base-Backbone interact. energy: -0.587 local terms energy: -140.495404 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -4.959 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: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -211.308040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.308040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.308040 (E_RNA) where: Base-Base interactions energy: -76.067 where: short stacking energy: -58.835 Base-Backbone interact. energy: -0.898 local terms energy: -134.343444 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -0.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -691.440228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.440228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.440228 (E_RNA) where: Base-Base interactions energy: -447.792 where: short stacking energy: -207.009 Base-Backbone interact. energy: -1.410 local terms energy: -242.237842 where: bonds (distance) C4'-P energy: -53.976 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -53.301 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -58.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -689.550664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.550664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.550664 (E_RNA) where: Base-Base interactions energy: -449.721 where: short stacking energy: -202.951 Base-Backbone interact. energy: -1.194 local terms energy: -238.635592 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -53.314 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -58.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -625.193680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.193680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.193680 (E_RNA) where: Base-Base interactions energy: -413.423 where: short stacking energy: -186.662 Base-Backbone interact. energy: 0.114 local terms energy: -211.884619 where: bonds (distance) C4'-P energy: -53.878 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -49.456 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: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -541.481102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.481102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.481102 (E_RNA) where: Base-Base interactions energy: -328.452 where: short stacking energy: -175.952 Base-Backbone interact. energy: -2.462 local terms energy: -210.567446 where: bonds (distance) C4'-P energy: -48.881 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -560.006631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.006631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.006631 (E_RNA) where: Base-Base interactions energy: -353.044 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.368 local terms energy: -206.595324 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -452.320285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.320285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.320285 (E_RNA) where: Base-Base interactions energy: -284.240 where: short stacking energy: -136.277 Base-Backbone interact. energy: 0.293 local terms energy: -168.372831 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -24.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -425.103385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.103385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.103385 (E_RNA) where: Base-Base interactions energy: -251.813 where: short stacking energy: -131.324 Base-Backbone interact. energy: -0.497 local terms energy: -172.793800 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -37.857 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: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -346.312688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.312688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.312688 (E_RNA) where: Base-Base interactions energy: -170.618 where: short stacking energy: -85.811 Base-Backbone interact. energy: -1.432 local terms energy: -174.262813 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -20.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -212.370599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.370599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.370599 (E_RNA) where: Base-Base interactions energy: -73.166 where: short stacking energy: -59.933 Base-Backbone interact. energy: 0.948 local terms energy: -140.153248 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -5.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -242.798376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.798376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.798376 (E_RNA) where: Base-Base interactions energy: -122.415 where: short stacking energy: -69.546 Base-Backbone interact. energy: -0.336 local terms energy: -120.047829 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: 3.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -688.875263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.875263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.875263 (E_RNA) where: Base-Base interactions energy: -448.528 where: short stacking energy: -205.569 Base-Backbone interact. energy: -0.163 local terms energy: -240.185145 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -55.958 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: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -652.643370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.643370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.643370 (E_RNA) where: Base-Base interactions energy: -436.556 where: short stacking energy: -185.564 Base-Backbone interact. energy: -1.908 local terms energy: -214.179834 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -663.190119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.190119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.190119 (E_RNA) where: Base-Base interactions energy: -437.336 where: short stacking energy: -208.009 Base-Backbone interact. energy: -0.970 local terms energy: -224.884231 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -54.330 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -61.816 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: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -602.410717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.410717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.410717 (E_RNA) where: Base-Base interactions energy: -371.495 where: short stacking energy: -188.159 Base-Backbone interact. energy: -0.465 local terms energy: -230.451075 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -56.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -492.509974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.509974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.509974 (E_RNA) where: Base-Base interactions energy: -282.254 where: short stacking energy: -145.579 Base-Backbone interact. energy: -0.542 local terms energy: -209.713147 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -38.740 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: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -416.149629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.149629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.149629 (E_RNA) where: Base-Base interactions energy: -268.932 where: short stacking energy: -136.866 Base-Backbone interact. energy: -0.913 local terms energy: -146.303715 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -20.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -414.403791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.403791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.403791 (E_RNA) where: Base-Base interactions energy: -253.928 where: short stacking energy: -126.629 Base-Backbone interact. energy: -0.288 local terms energy: -160.187838 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -23.525 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: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -333.456405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.456405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.456405 (E_RNA) where: Base-Base interactions energy: -177.267 where: short stacking energy: -104.684 Base-Backbone interact. energy: -0.579 local terms energy: -155.610356 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -9.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -213.500827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.500827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.500827 (E_RNA) where: Base-Base interactions energy: -71.585 where: short stacking energy: -63.363 Base-Backbone interact. energy: 1.728 local terms energy: -143.644298 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -4.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -212.598431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.598431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.598431 (E_RNA) where: Base-Base interactions energy: -72.390 where: short stacking energy: -67.207 Base-Backbone interact. energy: 1.223 local terms energy: -141.432023 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: 2.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -683.421208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.421208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.421208 (E_RNA) where: Base-Base interactions energy: -436.197 where: short stacking energy: -194.914 Base-Backbone interact. energy: -0.423 local terms energy: -246.800541 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -53.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -658.783288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.783288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.783288 (E_RNA) where: Base-Base interactions energy: -443.167 where: short stacking energy: -173.687 Base-Backbone interact. energy: -1.181 local terms energy: -214.436022 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -654.370673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.370673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.370673 (E_RNA) where: Base-Base interactions energy: -442.264 where: short stacking energy: -188.933 Base-Backbone interact. energy: -0.099 local terms energy: -212.007692 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -54.374 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -56.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -591.772328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.772328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.772328 (E_RNA) where: Base-Base interactions energy: -370.372 where: short stacking energy: -181.034 Base-Backbone interact. energy: 1.810 local terms energy: -223.210737 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -54.779 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: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -510.033226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.033226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.033226 (E_RNA) where: Base-Base interactions energy: -308.811 where: short stacking energy: -142.879 Base-Backbone interact. energy: -0.910 local terms energy: -200.311577 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -399.220051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.220051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.220051 (E_RNA) where: Base-Base interactions energy: -250.467 where: short stacking energy: -144.481 Base-Backbone interact. energy: -0.387 local terms energy: -148.366543 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -16.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -420.951690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.951690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.951690 (E_RNA) where: Base-Base interactions energy: -252.202 where: short stacking energy: -129.060 Base-Backbone interact. energy: 6.605 local terms energy: -175.354995 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -25.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -308.952567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.952567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.952567 (E_RNA) where: Base-Base interactions energy: -166.084 where: short stacking energy: -94.809 Base-Backbone interact. energy: 2.458 local terms energy: -145.327298 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -25.485 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: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -229.423904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.423904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.423904 (E_RNA) where: Base-Base interactions energy: -89.215 where: short stacking energy: -80.340 Base-Backbone interact. energy: -0.753 local terms energy: -139.456189 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -0.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -222.254279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.254279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.254279 (E_RNA) where: Base-Base interactions energy: -98.031 where: short stacking energy: -75.307 Base-Backbone interact. energy: 0.039 local terms energy: -124.262402 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -14.571 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: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -700.707251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.707251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.707251 (E_RNA) where: Base-Base interactions energy: -458.442 where: short stacking energy: -224.212 Base-Backbone interact. energy: -0.396 local terms energy: -241.869213 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -66.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -683.029832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.029832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.029832 (E_RNA) where: Base-Base interactions energy: -459.560 where: short stacking energy: -196.480 Base-Backbone interact. energy: -0.405 local terms energy: -223.064368 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -58.027 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: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -641.713223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.713223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.713223 (E_RNA) where: Base-Base interactions energy: -444.521 where: short stacking energy: -171.002 Base-Backbone interact. energy: -0.822 local terms energy: -196.370236 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -596.494415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.494415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.494415 (E_RNA) where: Base-Base interactions energy: -383.889 where: short stacking energy: -161.936 Base-Backbone interact. energy: 0.282 local terms energy: -212.887084 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -51.569 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: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -534.813876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.813876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.813876 (E_RNA) where: Base-Base interactions energy: -345.530 where: short stacking energy: -169.831 Base-Backbone interact. energy: -0.092 local terms energy: -189.191633 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -435.656533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.656533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.656533 (E_RNA) where: Base-Base interactions energy: -261.123 where: short stacking energy: -153.226 Base-Backbone interact. energy: -0.395 local terms energy: -174.138714 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -409.224845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.224845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.224845 (E_RNA) where: Base-Base interactions energy: -236.894 where: short stacking energy: -124.400 Base-Backbone interact. energy: 0.688 local terms energy: -173.018654 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -20.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -323.498559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.498559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.498559 (E_RNA) where: Base-Base interactions energy: -180.163 where: short stacking energy: -108.036 Base-Backbone interact. energy: 2.483 local terms energy: -145.818127 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -6.690 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: 25 Temperature: 1.300000 Total energy: -222.962857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.962857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.962857 (E_RNA) where: Base-Base interactions energy: -99.455 where: short stacking energy: -65.035 Base-Backbone interact. energy: 0.053 local terms energy: -123.561491 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: 8.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -202.304260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.304260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.304260 (E_RNA) where: Base-Base interactions energy: -63.800 where: short stacking energy: -54.127 Base-Backbone interact. energy: -0.685 local terms energy: -137.819602 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: 3.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -685.034047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.034047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.034047 (E_RNA) where: Base-Base interactions energy: -454.417 where: short stacking energy: -208.690 Base-Backbone interact. energy: -1.479 local terms energy: -229.138486 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -61.345 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: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -692.559359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.559359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.559359 (E_RNA) where: Base-Base interactions energy: -468.254 where: short stacking energy: -196.770 Base-Backbone interact. energy: -0.752 local terms energy: -223.552642 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -57.954 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: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -633.780200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.780200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.780200 (E_RNA) where: Base-Base interactions energy: -410.219 where: short stacking energy: -193.542 Base-Backbone interact. energy: -1.391 local terms energy: -222.170343 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -60.138 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: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -578.099037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.099037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.099037 (E_RNA) where: Base-Base interactions energy: -399.618 where: short stacking energy: -155.020 Base-Backbone interact. energy: 0.255 local terms energy: -178.736182 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -32.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -519.262296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.262296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.262296 (E_RNA) where: Base-Base interactions energy: -315.624 where: short stacking energy: -144.861 Base-Backbone interact. energy: -1.299 local terms energy: -202.338764 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -444.212606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.212606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.212606 (E_RNA) where: Base-Base interactions energy: -249.932 where: short stacking energy: -135.942 Base-Backbone interact. energy: -1.185 local terms energy: -193.095278 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -33.664 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: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -428.125489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.125489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.125489 (E_RNA) where: Base-Base interactions energy: -259.923 where: short stacking energy: -109.458 Base-Backbone interact. energy: 0.432 local terms energy: -168.635169 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -16.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -334.906103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.906103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.906103 (E_RNA) where: Base-Base interactions energy: -190.987 where: short stacking energy: -88.726 Base-Backbone interact. energy: 0.288 local terms energy: -144.206812 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -8.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -242.153868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.153868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.153868 (E_RNA) where: Base-Base interactions energy: -110.961 where: short stacking energy: -76.791 Base-Backbone interact. energy: -1.188 local terms energy: -130.005009 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -3.293 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: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -202.614530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.614530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.614530 (E_RNA) where: Base-Base interactions energy: -88.531 where: short stacking energy: -75.365 Base-Backbone interact. energy: 0.263 local terms energy: -114.346180 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: 4.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -694.487837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.487837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.487837 (E_RNA) where: Base-Base interactions energy: -466.915 where: short stacking energy: -215.377 Base-Backbone interact. energy: -0.143 local terms energy: -227.429407 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -56.572 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -58.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -714.818359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.818359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.818359 (E_RNA) where: Base-Base interactions energy: -481.569 where: short stacking energy: -215.870 Base-Backbone interact. energy: -2.054 local terms energy: -231.195580 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -46.575 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -60.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -631.866110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.866110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.866110 (E_RNA) where: Base-Base interactions energy: -400.263 where: short stacking energy: -186.099 Base-Backbone interact. energy: -0.728 local terms energy: -230.874817 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -55.398 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: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -599.793432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.793432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.793432 (E_RNA) where: Base-Base interactions energy: -382.121 where: short stacking energy: -161.870 Base-Backbone interact. energy: 1.315 local terms energy: -218.987320 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -46.707 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: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -525.803058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.803058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.803058 (E_RNA) where: Base-Base interactions energy: -339.440 where: short stacking energy: -148.543 Base-Backbone interact. energy: -0.932 local terms energy: -185.431039 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -436.464938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.464938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.464938 (E_RNA) where: Base-Base interactions energy: -245.142 where: short stacking energy: -137.848 Base-Backbone interact. energy: -0.425 local terms energy: -190.897577 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -439.362611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.362611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.362611 (E_RNA) where: Base-Base interactions energy: -280.174 where: short stacking energy: -135.908 Base-Backbone interact. energy: 0.623 local terms energy: -159.810748 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -20.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -364.203209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.203209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.203209 (E_RNA) where: Base-Base interactions energy: -204.889 where: short stacking energy: -116.495 Base-Backbone interact. energy: -0.522 local terms energy: -158.791612 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -17.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -211.192973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.192973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.192973 (E_RNA) where: Base-Base interactions energy: -85.896 where: short stacking energy: -51.484 Base-Backbone interact. energy: -1.243 local terms energy: -124.054175 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: 22.622 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: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -237.958743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.958743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.958743 (E_RNA) where: Base-Base interactions energy: -98.657 where: short stacking energy: -80.893 Base-Backbone interact. energy: 0.165 local terms energy: -139.466780 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -3.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -728.595811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.595811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.595811 (E_RNA) where: Base-Base interactions energy: -489.048 where: short stacking energy: -210.985 Base-Backbone interact. energy: -0.428 local terms energy: -239.119894 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -62.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -687.177084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.177084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.177084 (E_RNA) where: Base-Base interactions energy: -460.957 where: short stacking energy: -202.389 Base-Backbone interact. energy: -1.328 local terms energy: -224.891785 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -56.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -589.777704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.777704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.777704 (E_RNA) where: Base-Base interactions energy: -375.813 where: short stacking energy: -173.424 Base-Backbone interact. energy: -1.586 local terms energy: -212.378841 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -55.065 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: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -622.871012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.871012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.871012 (E_RNA) where: Base-Base interactions energy: -410.751 where: short stacking energy: -180.106 Base-Backbone interact. energy: -0.607 local terms energy: -211.513569 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -52.844 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: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -551.958623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.958623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.958623 (E_RNA) where: Base-Base interactions energy: -358.967 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.473 local terms energy: -192.519197 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -442.848599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.848599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.848599 (E_RNA) where: Base-Base interactions energy: -287.777 where: short stacking energy: -140.959 Base-Backbone interact. energy: -1.425 local terms energy: -153.646235 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -5.797 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -384.564498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.564498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.564498 (E_RNA) where: Base-Base interactions energy: -220.411 where: short stacking energy: -109.387 Base-Backbone interact. energy: -0.938 local terms energy: -163.215793 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -329.778117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.778117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.778117 (E_RNA) where: Base-Base interactions energy: -173.693 where: short stacking energy: -104.630 Base-Backbone interact. energy: 0.632 local terms energy: -156.717119 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -4.640 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: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -225.373102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.373102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.373102 (E_RNA) where: Base-Base interactions energy: -73.940 where: short stacking energy: -70.986 Base-Backbone interact. energy: 0.408 local terms energy: -151.841047 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -3.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -200.391903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.391903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.391903 (E_RNA) where: Base-Base interactions energy: -88.946 where: short stacking energy: -71.604 Base-Backbone interact. energy: 0.056 local terms energy: -111.501896 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: 7.874 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: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -733.473923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.473923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.473923 (E_RNA) where: Base-Base interactions energy: -482.593 where: short stacking energy: -211.991 Base-Backbone interact. energy: -0.495 local terms energy: -250.386259 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -55.179 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -64.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -668.818595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.818595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.818595 (E_RNA) where: Base-Base interactions energy: -436.954 where: short stacking energy: -199.318 Base-Backbone interact. energy: -1.241 local terms energy: -230.623173 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -57.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -634.104683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.104683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.104683 (E_RNA) where: Base-Base interactions energy: -401.725 where: short stacking energy: -190.781 Base-Backbone interact. energy: -1.962 local terms energy: -230.417363 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -54.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -582.629645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.629645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.629645 (E_RNA) where: Base-Base interactions energy: -394.363 where: short stacking energy: -161.181 Base-Backbone interact. energy: 4.879 local terms energy: -193.144974 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -551.433764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.433764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.433764 (E_RNA) where: Base-Base interactions energy: -338.025 where: short stacking energy: -159.802 Base-Backbone interact. energy: -0.344 local terms energy: -213.064607 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -43.934 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: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -472.958383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.958383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.958383 (E_RNA) where: Base-Base interactions energy: -303.277 where: short stacking energy: -149.773 Base-Backbone interact. energy: -1.356 local terms energy: -168.325492 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -32.978 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: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -349.476780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.476780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.476780 (E_RNA) where: Base-Base interactions energy: -187.498 where: short stacking energy: -92.457 Base-Backbone interact. energy: -1.412 local terms energy: -160.566894 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -8.531 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: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -347.896595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.896595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.896595 (E_RNA) where: Base-Base interactions energy: -191.932 where: short stacking energy: -112.322 Base-Backbone interact. energy: -0.818 local terms energy: -155.146571 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -7.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -227.726699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.726699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.726699 (E_RNA) where: Base-Base interactions energy: -100.891 where: short stacking energy: -62.150 Base-Backbone interact. energy: -0.695 local terms energy: -126.140682 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: 5.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -193.672651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.672651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.672651 (E_RNA) where: Base-Base interactions energy: -64.370 where: short stacking energy: -64.370 Base-Backbone interact. energy: -0.546 local terms energy: -128.756045 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: 0.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -726.600589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.600589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.600589 (E_RNA) where: Base-Base interactions energy: -477.677 where: short stacking energy: -211.736 Base-Backbone interact. energy: -0.414 local terms energy: -248.509213 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -64.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -676.398651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.398651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.398651 (E_RNA) where: Base-Base interactions energy: -445.806 where: short stacking energy: -203.789 Base-Backbone interact. energy: -1.611 local terms energy: -228.981729 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -57.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -660.853551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.853551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.853551 (E_RNA) where: Base-Base interactions energy: -424.916 where: short stacking energy: -211.289 Base-Backbone interact. energy: -2.077 local terms energy: -233.861325 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -67.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -578.949108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.949108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.949108 (E_RNA) where: Base-Base interactions energy: -362.280 where: short stacking energy: -180.408 Base-Backbone interact. energy: 0.443 local terms energy: -217.111705 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -544.406080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.406080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.406080 (E_RNA) where: Base-Base interactions energy: -365.030 where: short stacking energy: -179.440 Base-Backbone interact. energy: -0.394 local terms energy: -178.982194 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -495.291371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.291371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.291371 (E_RNA) where: Base-Base interactions energy: -325.017 where: short stacking energy: -139.849 Base-Backbone interact. energy: 2.210 local terms energy: -172.484154 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -402.492682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.492682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.492682 (E_RNA) where: Base-Base interactions energy: -231.271 where: short stacking energy: -122.714 Base-Backbone interact. energy: 0.991 local terms energy: -172.213035 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -26.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -326.630538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.630538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.630538 (E_RNA) where: Base-Base interactions energy: -180.648 where: short stacking energy: -98.703 Base-Backbone interact. energy: 2.632 local terms energy: -148.614374 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -11.339 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: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -239.146978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.146978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.146978 (E_RNA) where: Base-Base interactions energy: -94.752 where: short stacking energy: -69.727 Base-Backbone interact. energy: 0.133 local terms energy: -144.528030 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -0.741 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: 30 Temperature: 1.350000 Total energy: -219.142767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.142767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.142767 (E_RNA) where: Base-Base interactions energy: -90.691 where: short stacking energy: -64.004 Base-Backbone interact. energy: -1.117 local terms energy: -127.334609 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: 2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -740.246951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.246951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.246951 (E_RNA) where: Base-Base interactions energy: -512.063 where: short stacking energy: -222.897 Base-Backbone interact. energy: 0.315 local terms energy: -228.498986 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -64.846 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: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -663.011868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.011868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.011868 (E_RNA) where: Base-Base interactions energy: -427.691 where: short stacking energy: -208.301 Base-Backbone interact. energy: -1.460 local terms energy: -233.860835 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -65.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -664.594586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.594586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.594586 (E_RNA) where: Base-Base interactions energy: -440.311 where: short stacking energy: -207.232 Base-Backbone interact. energy: 0.087 local terms energy: -224.370305 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -61.697 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: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -551.529869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.529869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.529869 (E_RNA) where: Base-Base interactions energy: -351.608 where: short stacking energy: -136.733 Base-Backbone interact. energy: -1.062 local terms energy: -198.859304 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -514.819959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.819959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.819959 (E_RNA) where: Base-Base interactions energy: -324.510 where: short stacking energy: -171.909 Base-Backbone interact. energy: -0.776 local terms energy: -189.534505 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -521.409968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.409968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.409968 (E_RNA) where: Base-Base interactions energy: -344.148 where: short stacking energy: -146.319 Base-Backbone interact. energy: 1.347 local terms energy: -178.609258 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -26.467 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: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -362.322971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.322971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.322971 (E_RNA) where: Base-Base interactions energy: -201.485 where: short stacking energy: -119.648 Base-Backbone interact. energy: 1.175 local terms energy: -162.012720 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -13.842 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: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -359.914864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.914864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.914864 (E_RNA) where: Base-Base interactions energy: -191.881 where: short stacking energy: -111.010 Base-Backbone interact. energy: 0.760 local terms energy: -168.793711 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -28.954 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: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -206.104648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.104648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.104648 (E_RNA) where: Base-Base interactions energy: -72.100 where: short stacking energy: -60.155 Base-Backbone interact. energy: -0.947 local terms energy: -133.057653 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -2.955 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: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -222.951018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.951018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.951018 (E_RNA) where: Base-Base interactions energy: -78.990 where: short stacking energy: -67.527 Base-Backbone interact. energy: -0.116 local terms energy: -143.844633 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -3.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -727.708249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.708249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.708249 (E_RNA) where: Base-Base interactions energy: -475.454 where: short stacking energy: -220.262 Base-Backbone interact. energy: -1.228 local terms energy: -251.025888 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -54.597 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -66.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -665.164922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.164922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.164922 (E_RNA) where: Base-Base interactions energy: -440.193 where: short stacking energy: -196.879 Base-Backbone interact. energy: -1.464 local terms energy: -223.507906 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -54.197 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -56.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -651.621313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.621313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.621313 (E_RNA) where: Base-Base interactions energy: -433.101 where: short stacking energy: -185.044 Base-Backbone interact. energy: -0.361 local terms energy: -218.158623 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -49.732 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: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -557.474519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.474519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.474519 (E_RNA) where: Base-Base interactions energy: -347.055 where: short stacking energy: -151.439 Base-Backbone interact. energy: -0.736 local terms energy: -209.683751 where: bonds (distance) C4'-P energy: -53.198 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -569.885662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.885662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.885662 (E_RNA) where: Base-Base interactions energy: -369.380 where: short stacking energy: -144.829 Base-Backbone interact. energy: -2.793 local terms energy: -197.712617 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -523.159828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.159828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.159828 (E_RNA) where: Base-Base interactions energy: -343.672 where: short stacking energy: -154.062 Base-Backbone interact. energy: -1.665 local terms energy: -177.822890 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -38.442 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: 32 Temperature: 1.200000 Total energy: -354.659130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.659130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.659130 (E_RNA) where: Base-Base interactions energy: -189.826 where: short stacking energy: -108.540 Base-Backbone interact. energy: 0.913 local terms energy: -165.746366 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -362.563210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.563210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.563210 (E_RNA) where: Base-Base interactions energy: -208.427 where: short stacking energy: -105.044 Base-Backbone interact. energy: -0.311 local terms energy: -153.825610 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -19.968 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: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -226.508682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.508682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.508682 (E_RNA) where: Base-Base interactions energy: -99.030 where: short stacking energy: -88.942 Base-Backbone interact. energy: -0.480 local terms energy: -126.998817 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -204.257989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.257989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.257989 (E_RNA) where: Base-Base interactions energy: -77.822 where: short stacking energy: -66.049 Base-Backbone interact. energy: -0.708 local terms energy: -125.728022 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -25.422 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: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -737.564632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.564632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.564632 (E_RNA) where: Base-Base interactions energy: -507.300 where: short stacking energy: -227.465 Base-Backbone interact. energy: -0.392 local terms energy: -229.872418 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -67.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -676.303064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.303064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.303064 (E_RNA) where: Base-Base interactions energy: -443.001 where: short stacking energy: -201.892 Base-Backbone interact. energy: -3.010 local terms energy: -230.291404 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -59.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -630.461385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.461385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.461385 (E_RNA) where: Base-Base interactions energy: -422.301 where: short stacking energy: -192.234 Base-Backbone interact. energy: -0.214 local terms energy: -207.946349 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -606.188954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.188954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.188954 (E_RNA) where: Base-Base interactions energy: -408.910 where: short stacking energy: -149.634 Base-Backbone interact. energy: -0.932 local terms energy: -196.347680 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -555.826856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.826856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.826856 (E_RNA) where: Base-Base interactions energy: -378.274 where: short stacking energy: -153.782 Base-Backbone interact. energy: -0.885 local terms energy: -176.668059 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -30.136 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: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -465.039997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.039997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.039997 (E_RNA) where: Base-Base interactions energy: -273.238 where: short stacking energy: -127.801 Base-Backbone interact. energy: -0.551 local terms energy: -191.251010 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -37.599 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: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -349.920444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.920444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.920444 (E_RNA) where: Base-Base interactions energy: -187.728 where: short stacking energy: -99.704 Base-Backbone interact. energy: -0.972 local terms energy: -161.220413 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -3.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -391.328293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.328293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.328293 (E_RNA) where: Base-Base interactions energy: -236.219 where: short stacking energy: -115.827 Base-Backbone interact. energy: 3.234 local terms energy: -158.342840 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -21.795 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: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -201.209472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.209472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.209472 (E_RNA) where: Base-Base interactions energy: -69.080 where: short stacking energy: -57.591 Base-Backbone interact. energy: -0.414 local terms energy: -131.715718 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: 5.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -198.289347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.289347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.289347 (E_RNA) where: Base-Base interactions energy: -77.400 where: short stacking energy: -76.526 Base-Backbone interact. energy: -0.857 local terms energy: -120.031842 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: 2.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -764.890276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.890276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.890276 (E_RNA) where: Base-Base interactions energy: -516.203 where: short stacking energy: -239.208 Base-Backbone interact. energy: -0.606 local terms energy: -248.081313 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -71.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -688.626302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.626302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.626302 (E_RNA) where: Base-Base interactions energy: -459.254 where: short stacking energy: -210.519 Base-Backbone interact. energy: 0.604 local terms energy: -229.975788 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -61.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -639.136728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.136728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.136728 (E_RNA) where: Base-Base interactions energy: -417.461 where: short stacking energy: -207.300 Base-Backbone interact. energy: -0.843 local terms energy: -220.833249 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -54.307 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: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -628.932785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.932785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.932785 (E_RNA) where: Base-Base interactions energy: -435.426 where: short stacking energy: -180.452 Base-Backbone interact. energy: -1.522 local terms energy: -191.985113 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -562.484090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.484090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.484090 (E_RNA) where: Base-Base interactions energy: -387.518 where: short stacking energy: -161.564 Base-Backbone interact. energy: 0.942 local terms energy: -175.908475 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -518.138955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.138955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.138955 (E_RNA) where: Base-Base interactions energy: -322.889 where: short stacking energy: -166.448 Base-Backbone interact. energy: -2.741 local terms energy: -192.509030 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -43.256 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: 34 Temperature: 1.200000 Total energy: -424.884809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.884809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.884809 (E_RNA) where: Base-Base interactions energy: -259.372 where: short stacking energy: -122.473 Base-Backbone interact. energy: -0.894 local terms energy: -164.618647 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -21.474 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: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -311.254962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.254962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.254962 (E_RNA) where: Base-Base interactions energy: -155.139 where: short stacking energy: -89.730 Base-Backbone interact. energy: -0.145 local terms energy: -155.970976 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -5.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -209.987896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.987896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.987896 (E_RNA) where: Base-Base interactions energy: -78.099 where: short stacking energy: -64.217 Base-Backbone interact. energy: 0.707 local terms energy: -132.596265 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: 5.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -195.002040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.002040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.002040 (E_RNA) where: Base-Base interactions energy: -70.140 where: short stacking energy: -59.046 Base-Backbone interact. energy: -1.303 local terms energy: -123.559337 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -748.440761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.440761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.440761 (E_RNA) where: Base-Base interactions energy: -512.729 where: short stacking energy: -233.344 Base-Backbone interact. energy: 0.491 local terms energy: -236.202412 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -49.479 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -71.661 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: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -683.123034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.123034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.123034 (E_RNA) where: Base-Base interactions energy: -443.352 where: short stacking energy: -213.327 Base-Backbone interact. energy: -1.032 local terms energy: -238.739339 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -61.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -659.891627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.891627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.891627 (E_RNA) where: Base-Base interactions energy: -446.585 where: short stacking energy: -194.957 Base-Backbone interact. energy: -0.821 local terms energy: -212.485611 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -49.937 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -56.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -587.781382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.781382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.781382 (E_RNA) where: Base-Base interactions energy: -381.171 where: short stacking energy: -163.207 Base-Backbone interact. energy: -1.575 local terms energy: -205.035148 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -46.251 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: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -552.511494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.511494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.511494 (E_RNA) where: Base-Base interactions energy: -371.996 where: short stacking energy: -171.145 Base-Backbone interact. energy: -1.238 local terms energy: -179.278014 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -28.133 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: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -556.223030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.223030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.223030 (E_RNA) where: Base-Base interactions energy: -341.192 where: short stacking energy: -144.849 Base-Backbone interact. energy: -1.111 local terms energy: -213.919483 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -46.556 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: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -453.742033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.742033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.742033 (E_RNA) where: Base-Base interactions energy: -262.494 where: short stacking energy: -126.081 Base-Backbone interact. energy: -2.039 local terms energy: -189.208874 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -54.141 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -326.932865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.932865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.932865 (E_RNA) where: Base-Base interactions energy: -187.509 where: short stacking energy: -85.174 Base-Backbone interact. energy: 0.639 local terms energy: -140.062199 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -8.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -224.614648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.614648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.614648 (E_RNA) where: Base-Base interactions energy: -83.858 where: short stacking energy: -78.647 Base-Backbone interact. energy: 0.896 local terms energy: -141.652548 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -4.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -206.553719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.553719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.553719 (E_RNA) where: Base-Base interactions energy: -73.510 where: short stacking energy: -71.618 Base-Backbone interact. energy: -0.459 local terms energy: -132.585113 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -16.336 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: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -755.208104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.208104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.208104 (E_RNA) where: Base-Base interactions energy: -509.389 where: short stacking energy: -244.645 Base-Backbone interact. energy: 2.184 local terms energy: -248.002956 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -70.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -664.145529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.145529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.145529 (E_RNA) where: Base-Base interactions energy: -439.769 where: short stacking energy: -195.799 Base-Backbone interact. energy: -0.300 local terms energy: -224.077264 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -56.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -666.661030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.661030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.661030 (E_RNA) where: Base-Base interactions energy: -437.471 where: short stacking energy: -202.270 Base-Backbone interact. energy: -2.235 local terms energy: -226.955174 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -610.432233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.432233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.432233 (E_RNA) where: Base-Base interactions energy: -390.609 where: short stacking energy: -173.141 Base-Backbone interact. energy: -0.404 local terms energy: -219.419583 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -47.131 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: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -597.182780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.182780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.182780 (E_RNA) where: Base-Base interactions energy: -379.713 where: short stacking energy: -175.466 Base-Backbone interact. energy: -0.102 local terms energy: -217.367406 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -523.214629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.214629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.214629 (E_RNA) where: Base-Base interactions energy: -344.910 where: short stacking energy: -141.017 Base-Backbone interact. energy: -0.298 local terms energy: -178.006644 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -26.828 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: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -425.209638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.209638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.209638 (E_RNA) where: Base-Base interactions energy: -252.717 where: short stacking energy: -117.616 Base-Backbone interact. energy: 0.013 local terms energy: -172.505046 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -21.493 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: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -310.165277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.165277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.165277 (E_RNA) where: Base-Base interactions energy: -157.416 where: short stacking energy: -106.009 Base-Backbone interact. energy: 0.018 local terms energy: -152.767317 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -16.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -204.710144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.710144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.710144 (E_RNA) where: Base-Base interactions energy: -62.153 where: short stacking energy: -54.466 Base-Backbone interact. energy: 0.274 local terms energy: -142.831191 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -0.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -217.424214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.424214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.424214 (E_RNA) where: Base-Base interactions energy: -86.907 where: short stacking energy: -55.000 Base-Backbone interact. energy: -0.429 local terms energy: -130.087830 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -2.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -738.523170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.523170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.523170 (E_RNA) where: Base-Base interactions energy: -491.327 where: short stacking energy: -237.308 Base-Backbone interact. energy: -0.981 local terms energy: -246.215238 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -68.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -694.481427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.481427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.481427 (E_RNA) where: Base-Base interactions energy: -458.033 where: short stacking energy: -204.037 Base-Backbone interact. energy: -0.634 local terms energy: -235.814686 where: bonds (distance) C4'-P energy: -51.645 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -59.059 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: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -661.794320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.794320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.794320 (E_RNA) where: Base-Base interactions energy: -417.636 where: short stacking energy: -198.137 Base-Backbone interact. energy: -0.590 local terms energy: -243.568343 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -39.326 tors. eta vs tors. theta energy: -60.490 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: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -615.611097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.611097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.611097 (E_RNA) where: Base-Base interactions energy: -405.788 where: short stacking energy: -184.764 Base-Backbone interact. energy: -1.576 local terms energy: -208.246328 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -53.362 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: 37 Temperature: 1.100000 Total energy: -599.319766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.319766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.319766 (E_RNA) where: Base-Base interactions energy: -383.991 where: short stacking energy: -169.082 Base-Backbone interact. energy: -1.845 local terms energy: -213.483198 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -561.829060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.829060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.829060 (E_RNA) where: Base-Base interactions energy: -386.033 where: short stacking energy: -146.595 Base-Backbone interact. energy: -0.429 local terms energy: -175.366793 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -26.556 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: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -474.064469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.064469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.064469 (E_RNA) where: Base-Base interactions energy: -300.041 where: short stacking energy: -150.540 Base-Backbone interact. energy: -1.148 local terms energy: -172.875718 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -36.517 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: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -320.423496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.423496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.423496 (E_RNA) where: Base-Base interactions energy: -162.323 where: short stacking energy: -95.923 Base-Backbone interact. energy: 0.134 local terms energy: -158.234946 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -16.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -276.510594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.510594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.510594 (E_RNA) where: Base-Base interactions energy: -139.771 where: short stacking energy: -80.099 Base-Backbone interact. energy: 2.445 local terms energy: -139.184559 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: 1.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -230.750712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.750712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.750712 (E_RNA) where: Base-Base interactions energy: -80.666 where: short stacking energy: -60.584 Base-Backbone interact. energy: -2.187 local terms energy: -147.897455 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -33.676 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: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -752.490568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.490568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.490568 (E_RNA) where: Base-Base interactions energy: -510.745 where: short stacking energy: -210.714 Base-Backbone interact. energy: -0.471 local terms energy: -241.274583 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -60.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -716.242215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.242215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.242215 (E_RNA) where: Base-Base interactions energy: -477.727 where: short stacking energy: -216.585 Base-Backbone interact. energy: -1.922 local terms energy: -236.593793 where: bonds (distance) C4'-P energy: -48.193 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -59.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -665.716964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.716964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.716964 (E_RNA) where: Base-Base interactions energy: -427.987 where: short stacking energy: -206.740 Base-Backbone interact. energy: -1.292 local terms energy: -236.437745 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -62.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -608.662271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.662271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.662271 (E_RNA) where: Base-Base interactions energy: -395.442 where: short stacking energy: -173.159 Base-Backbone interact. energy: -3.611 local terms energy: -209.608763 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -46.143 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: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -561.188885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.188885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.188885 (E_RNA) where: Base-Base interactions energy: -370.105 where: short stacking energy: -159.392 Base-Backbone interact. energy: -1.957 local terms energy: -189.126391 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -36.258 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: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -586.138494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.138494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.138494 (E_RNA) where: Base-Base interactions energy: -399.537 where: short stacking energy: -159.979 Base-Backbone interact. energy: -4.372 local terms energy: -182.229113 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -38.773 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: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -486.255799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.255799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.255799 (E_RNA) where: Base-Base interactions energy: -301.558 where: short stacking energy: -140.755 Base-Backbone interact. energy: 0.524 local terms energy: -185.221728 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -299.028474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.028474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.028474 (E_RNA) where: Base-Base interactions energy: -164.764 where: short stacking energy: -94.643 Base-Backbone interact. energy: 0.126 local terms energy: -134.389754 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -19.601 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: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -215.026736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.026736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.026736 (E_RNA) where: Base-Base interactions energy: -72.154 where: short stacking energy: -72.154 Base-Backbone interact. energy: 0.653 local terms energy: -143.525730 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: 3.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -238.847165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.847165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.847165 (E_RNA) where: Base-Base interactions energy: -102.914 where: short stacking energy: -72.684 Base-Backbone interact. energy: -1.818 local terms energy: -134.114584 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: 0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -755.003685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.003685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.003685 (E_RNA) where: Base-Base interactions energy: -508.202 where: short stacking energy: -237.724 Base-Backbone interact. energy: -1.066 local terms energy: -245.736394 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -52.687 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -67.485 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: 39 Temperature: 0.950000 Total energy: -716.592897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.592897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.592897 (E_RNA) where: Base-Base interactions energy: -487.566 where: short stacking energy: -210.831 Base-Backbone interact. energy: -0.059 local terms energy: -228.967878 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -55.105 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -56.619 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: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -698.492203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.492203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.492203 (E_RNA) where: Base-Base interactions energy: -466.157 where: short stacking energy: -203.534 Base-Backbone interact. energy: -1.905 local terms energy: -230.429729 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -56.874 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: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -624.104726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.104726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.104726 (E_RNA) where: Base-Base interactions energy: -401.039 where: short stacking energy: -205.853 Base-Backbone interact. energy: -1.014 local terms energy: -222.052154 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -65.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -585.376558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.376558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.376558 (E_RNA) where: Base-Base interactions energy: -383.904 where: short stacking energy: -171.552 Base-Backbone interact. energy: -0.677 local terms energy: -200.795690 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -564.127479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.127479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.127479 (E_RNA) where: Base-Base interactions energy: -366.513 where: short stacking energy: -137.128 Base-Backbone interact. energy: -2.105 local terms energy: -195.508788 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -28.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -486.929956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.929956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.929956 (E_RNA) where: Base-Base interactions energy: -315.998 where: short stacking energy: -163.270 Base-Backbone interact. energy: -2.088 local terms energy: -168.843248 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -38.954 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: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -247.504844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.504844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.504844 (E_RNA) where: Base-Base interactions energy: -103.894 where: short stacking energy: -66.511 Base-Backbone interact. energy: -0.717 local terms energy: -142.894173 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -0.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -327.157845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.157845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.157845 (E_RNA) where: Base-Base interactions energy: -172.133 where: short stacking energy: -96.556 Base-Backbone interact. energy: -0.463 local terms energy: -154.561631 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -2.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -196.454345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.454345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.454345 (E_RNA) where: Base-Base interactions energy: -78.138 where: short stacking energy: -54.383 Base-Backbone interact. energy: -0.762 local terms energy: -117.553421 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: 8.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -739.264624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.264624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.264624 (E_RNA) where: Base-Base interactions energy: -503.950 where: short stacking energy: -227.840 Base-Backbone interact. energy: -0.256 local terms energy: -235.058024 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -61.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -697.549048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.549048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.549048 (E_RNA) where: Base-Base interactions energy: -474.600 where: short stacking energy: -209.950 Base-Backbone interact. energy: -0.863 local terms energy: -222.086494 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -53.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -679.056341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.056341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.056341 (E_RNA) where: Base-Base interactions energy: -459.409 where: short stacking energy: -216.227 Base-Backbone interact. energy: 0.078 local terms energy: -219.725204 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -61.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -619.939503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.939503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.939503 (E_RNA) where: Base-Base interactions energy: -411.516 where: short stacking energy: -197.970 Base-Backbone interact. energy: -0.617 local terms energy: -207.807395 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -58.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -588.329911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.329911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.329911 (E_RNA) where: Base-Base interactions energy: -382.003 where: short stacking energy: -171.558 Base-Backbone interact. energy: -2.231 local terms energy: -204.095559 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -536.221563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.221563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.221563 (E_RNA) where: Base-Base interactions energy: -346.894 where: short stacking energy: -154.013 Base-Backbone interact. energy: -1.944 local terms energy: -187.383412 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -43.521 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: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -524.877070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.877070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.877070 (E_RNA) where: Base-Base interactions energy: -323.715 where: short stacking energy: -168.496 Base-Backbone interact. energy: 0.955 local terms energy: -202.116904 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -41.718 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: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -278.602991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.602991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.602991 (E_RNA) where: Base-Base interactions energy: -142.054 where: short stacking energy: -84.455 Base-Backbone interact. energy: -0.718 local terms energy: -135.831330 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -7.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -317.089938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.089938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.089938 (E_RNA) where: Base-Base interactions energy: -146.462 where: short stacking energy: -75.906 Base-Backbone interact. energy: 0.068 local terms energy: -170.695560 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -7.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -227.165423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.165423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.165423 (E_RNA) where: Base-Base interactions energy: -112.754 where: short stacking energy: -72.738 Base-Backbone interact. energy: -0.234 local terms energy: -114.177435 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: 4.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -735.916531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.916531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.916531 (E_RNA) where: Base-Base interactions energy: -490.894 where: short stacking energy: -215.468 Base-Backbone interact. energy: 0.043 local terms energy: -245.065895 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -63.048 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: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -709.393305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.393305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.393305 (E_RNA) where: Base-Base interactions energy: -466.862 where: short stacking energy: -217.735 Base-Backbone interact. energy: -1.346 local terms energy: -241.185500 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -52.890 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -58.911 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: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -693.237933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.237933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.237933 (E_RNA) where: Base-Base interactions energy: -479.995 where: short stacking energy: -206.612 Base-Backbone interact. energy: -2.034 local terms energy: -211.209490 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -55.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -628.440221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.440221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.440221 (E_RNA) where: Base-Base interactions energy: -416.101 where: short stacking energy: -179.618 Base-Backbone interact. energy: 1.412 local terms energy: -213.751355 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -601.732919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.732919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.732919 (E_RNA) where: Base-Base interactions energy: -407.948 where: short stacking energy: -173.311 Base-Backbone interact. energy: 0.960 local terms energy: -194.744567 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -528.445456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.445456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.445456 (E_RNA) where: Base-Base interactions energy: -343.514 where: short stacking energy: -152.361 Base-Backbone interact. energy: -1.773 local terms energy: -183.158517 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -36.781 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: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -476.302706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.302706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.302706 (E_RNA) where: Base-Base interactions energy: -302.713 where: short stacking energy: -147.323 Base-Backbone interact. energy: -0.365 local terms energy: -173.225498 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -27.052 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: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -317.336621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.336621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.336621 (E_RNA) where: Base-Base interactions energy: -163.236 where: short stacking energy: -96.754 Base-Backbone interact. energy: -0.636 local terms energy: -153.465520 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -14.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -303.438434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.438434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.438434 (E_RNA) where: Base-Base interactions energy: -149.042 where: short stacking energy: -101.473 Base-Backbone interact. energy: -0.374 local terms energy: -154.022329 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -19.562 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: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -272.446531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.446531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.446531 (E_RNA) where: Base-Base interactions energy: -126.416 where: short stacking energy: -80.785 Base-Backbone interact. energy: -0.623 local terms energy: -145.407995 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -10.513 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: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -731.981166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.981166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.981166 (E_RNA) where: Base-Base interactions energy: -501.541 where: short stacking energy: -230.611 Base-Backbone interact. energy: -0.902 local terms energy: -229.538956 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -63.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -699.754342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.754342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.754342 (E_RNA) where: Base-Base interactions energy: -465.700 where: short stacking energy: -214.487 Base-Backbone interact. energy: -0.853 local terms energy: -233.201607 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -59.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -693.379333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.379333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.379333 (E_RNA) where: Base-Base interactions energy: -466.415 where: short stacking energy: -194.796 Base-Backbone interact. energy: 0.570 local terms energy: -227.534158 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -56.300 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: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -614.297876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.297876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.297876 (E_RNA) where: Base-Base interactions energy: -389.966 where: short stacking energy: -168.784 Base-Backbone interact. energy: -2.234 local terms energy: -222.098395 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -604.329985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.329985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.329985 (E_RNA) where: Base-Base interactions energy: -401.685 where: short stacking energy: -173.718 Base-Backbone interact. energy: -1.974 local terms energy: -200.671840 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -42.653 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: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -523.364844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.364844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.364844 (E_RNA) where: Base-Base interactions energy: -319.831 where: short stacking energy: -120.904 Base-Backbone interact. energy: 0.641 local terms energy: -204.173927 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -468.084509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.084509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.084509 (E_RNA) where: Base-Base interactions energy: -301.219 where: short stacking energy: -139.166 Base-Backbone interact. energy: 0.703 local terms energy: -167.568658 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -33.899 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: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -336.842406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.842406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.842406 (E_RNA) where: Base-Base interactions energy: -170.041 where: short stacking energy: -100.420 Base-Backbone interact. energy: -1.104 local terms energy: -165.696946 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -24.316 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: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -267.065582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.065582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.065582 (E_RNA) where: Base-Base interactions energy: -124.671 where: short stacking energy: -75.056 Base-Backbone interact. energy: -0.506 local terms energy: -141.888303 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -7.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -216.640153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.640153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.640153 (E_RNA) where: Base-Base interactions energy: -112.548 where: short stacking energy: -64.513 Base-Backbone interact. energy: 1.927 local terms energy: -106.019517 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -23.382 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: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -736.959226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.959226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.959226 (E_RNA) where: Base-Base interactions energy: -496.214 where: short stacking energy: -233.712 Base-Backbone interact. energy: -0.565 local terms energy: -240.180315 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -70.640 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: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -695.459916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.459916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.459916 (E_RNA) where: Base-Base interactions energy: -443.465 where: short stacking energy: -199.719 Base-Backbone interact. energy: -0.509 local terms energy: -251.486254 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -67.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -664.431941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.431941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.431941 (E_RNA) where: Base-Base interactions energy: -427.616 where: short stacking energy: -191.001 Base-Backbone interact. energy: -2.038 local terms energy: -234.777921 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -58.262 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: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -620.771377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.771377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.771377 (E_RNA) where: Base-Base interactions energy: -401.917 where: short stacking energy: -190.676 Base-Backbone interact. energy: 1.563 local terms energy: -220.416922 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -54.999 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: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -589.858083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.858083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.858083 (E_RNA) where: Base-Base interactions energy: -394.803 where: short stacking energy: -143.453 Base-Backbone interact. energy: -3.747 local terms energy: -191.308615 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -477.121442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.121442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.121442 (E_RNA) where: Base-Base interactions energy: -304.314 where: short stacking energy: -133.264 Base-Backbone interact. energy: 2.222 local terms energy: -175.029703 where: bonds (distance) C4'-P energy: -49.925 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -443.204640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.204640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.204640 (E_RNA) where: Base-Base interactions energy: -266.794 where: short stacking energy: -142.872 Base-Backbone interact. energy: 0.361 local terms energy: -176.772140 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -29.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -334.028673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.028673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.028673 (E_RNA) where: Base-Base interactions energy: -184.484 where: short stacking energy: -110.008 Base-Backbone interact. energy: -0.044 local terms energy: -149.499980 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -253.927610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.927610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.927610 (E_RNA) where: Base-Base interactions energy: -116.139 where: short stacking energy: -75.204 Base-Backbone interact. energy: 1.148 local terms energy: -138.936881 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: 0.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -207.084249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.084249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.084249 (E_RNA) where: Base-Base interactions energy: -66.236 where: short stacking energy: -65.040 Base-Backbone interact. energy: -1.140 local terms energy: -139.708945 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -0.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -740.661676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.661676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.661676 (E_RNA) where: Base-Base interactions energy: -505.816 where: short stacking energy: -220.177 Base-Backbone interact. energy: -1.814 local terms energy: -233.031661 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -66.305 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: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -693.991024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.991024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.991024 (E_RNA) where: Base-Base interactions energy: -472.357 where: short stacking energy: -204.027 Base-Backbone interact. energy: -0.485 local terms energy: -221.149446 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -56.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -656.002763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.002763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.002763 (E_RNA) where: Base-Base interactions energy: -419.296 where: short stacking energy: -205.621 Base-Backbone interact. energy: -0.242 local terms energy: -236.464892 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -37.882 tors. eta vs tors. theta energy: -61.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -627.152693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.152693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.152693 (E_RNA) where: Base-Base interactions energy: -408.526 where: short stacking energy: -184.490 Base-Backbone interact. energy: -2.341 local terms energy: -216.285198 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -600.536417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.536417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.536417 (E_RNA) where: Base-Base interactions energy: -395.655 where: short stacking energy: -175.650 Base-Backbone interact. energy: -0.969 local terms energy: -203.912637 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -460.662769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.662769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.662769 (E_RNA) where: Base-Base interactions energy: -286.232 where: short stacking energy: -125.482 Base-Backbone interact. energy: -1.189 local terms energy: -173.241734 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -434.470287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.470287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.470287 (E_RNA) where: Base-Base interactions energy: -259.763 where: short stacking energy: -140.211 Base-Backbone interact. energy: 0.434 local terms energy: -175.141118 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -24.318 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: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -320.454347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.454347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.454347 (E_RNA) where: Base-Base interactions energy: -179.111 where: short stacking energy: -105.066 Base-Backbone interact. energy: -0.999 local terms energy: -140.344766 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -16.990 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: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -224.620372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.620372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.620372 (E_RNA) where: Base-Base interactions energy: -103.726 where: short stacking energy: -81.705 Base-Backbone interact. energy: -0.593 local terms energy: -120.301426 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -20.940 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: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -212.296885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.296885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.296885 (E_RNA) where: Base-Base interactions energy: -67.508 where: short stacking energy: -58.789 Base-Backbone interact. energy: 1.648 local terms energy: -146.436698 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -9.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -741.591901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.591901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.591901 (E_RNA) where: Base-Base interactions energy: -493.341 where: short stacking energy: -230.303 Base-Backbone interact. energy: -1.010 local terms energy: -247.241069 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -68.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -677.989361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.989361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.989361 (E_RNA) where: Base-Base interactions energy: -443.163 where: short stacking energy: -205.446 Base-Backbone interact. energy: -0.594 local terms energy: -234.232541 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -59.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -681.698150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.698150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.698150 (E_RNA) where: Base-Base interactions energy: -468.593 where: short stacking energy: -210.143 Base-Backbone interact. energy: -1.120 local terms energy: -211.984361 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -61.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -637.384530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.384530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.384530 (E_RNA) where: Base-Base interactions energy: -416.661 where: short stacking energy: -182.480 Base-Backbone interact. energy: -1.396 local terms energy: -219.327296 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -57.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -574.321077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.321077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.321077 (E_RNA) where: Base-Base interactions energy: -390.756 where: short stacking energy: -174.748 Base-Backbone interact. energy: -2.774 local terms energy: -180.791062 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -36.130 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: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -559.073072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.073072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.073072 (E_RNA) where: Base-Base interactions energy: -359.825 where: short stacking energy: -167.168 Base-Backbone interact. energy: 1.784 local terms energy: -201.032749 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -484.819876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.819876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.819876 (E_RNA) where: Base-Base interactions energy: -301.028 where: short stacking energy: -152.332 Base-Backbone interact. energy: -0.570 local terms energy: -183.221708 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -35.653 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: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -340.900639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.900639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.900639 (E_RNA) where: Base-Base interactions energy: -190.493 where: short stacking energy: -117.450 Base-Backbone interact. energy: 0.728 local terms energy: -151.135926 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -27.408 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: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -212.965863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.965863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.965863 (E_RNA) where: Base-Base interactions energy: -89.344 where: short stacking energy: -59.890 Base-Backbone interact. energy: 2.749 local terms energy: -126.370672 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: 12.284 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: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -207.960986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.960986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.960986 (E_RNA) where: Base-Base interactions energy: -84.111 where: short stacking energy: -58.374 Base-Backbone interact. energy: 0.595 local terms energy: -124.445364 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: 9.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -736.222301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.222301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.222301 (E_RNA) where: Base-Base interactions energy: -494.602 where: short stacking energy: -219.487 Base-Backbone interact. energy: 0.584 local terms energy: -242.203547 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -50.878 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -66.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -670.738067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.738067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.738067 (E_RNA) where: Base-Base interactions energy: -437.165 where: short stacking energy: -214.589 Base-Backbone interact. energy: -0.451 local terms energy: -233.122193 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -59.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -688.967882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.967882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.967882 (E_RNA) where: Base-Base interactions energy: -465.653 where: short stacking energy: -206.410 Base-Backbone interact. energy: -0.874 local terms energy: -222.440506 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -56.510 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: 46 Temperature: 1.050000 Total energy: -672.728225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.728225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.728225 (E_RNA) where: Base-Base interactions energy: -464.119 where: short stacking energy: -214.695 Base-Backbone interact. energy: -1.316 local terms energy: -207.293085 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -55.690 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: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -557.549746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.549746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.549746 (E_RNA) where: Base-Base interactions energy: -363.323 where: short stacking energy: -151.715 Base-Backbone interact. energy: -1.512 local terms energy: -192.713958 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -42.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -527.128568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.128568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.128568 (E_RNA) where: Base-Base interactions energy: -354.910 where: short stacking energy: -153.514 Base-Backbone interact. energy: -1.231 local terms energy: -170.986668 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -493.570796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.570796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.570796 (E_RNA) where: Base-Base interactions energy: -302.744 where: short stacking energy: -159.811 Base-Backbone interact. energy: 0.154 local terms energy: -190.980378 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -336.096406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.096406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.096406 (E_RNA) where: Base-Base interactions energy: -175.214 where: short stacking energy: -99.021 Base-Backbone interact. energy: -1.632 local terms energy: -159.250094 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -243.784555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.784555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.784555 (E_RNA) where: Base-Base interactions energy: -125.661 where: short stacking energy: -86.432 Base-Backbone interact. energy: 0.291 local terms energy: -118.414081 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -15.119 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: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -221.078205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.078205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.078205 (E_RNA) where: Base-Base interactions energy: -88.798 where: short stacking energy: -58.088 Base-Backbone interact. energy: -1.602 local terms energy: -130.678635 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: 2.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -746.290530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.290530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.290530 (E_RNA) where: Base-Base interactions energy: -491.695 where: short stacking energy: -225.159 Base-Backbone interact. energy: -0.896 local terms energy: -253.699487 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -71.979 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: 47 Temperature: 0.950000 Total energy: -691.574981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.574981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.574981 (E_RNA) where: Base-Base interactions energy: -478.506 where: short stacking energy: -204.149 Base-Backbone interact. energy: -1.270 local terms energy: -211.798537 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -47.386 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -658.279289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.279289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.279289 (E_RNA) where: Base-Base interactions energy: -433.635 where: short stacking energy: -188.920 Base-Backbone interact. energy: -0.893 local terms energy: -223.751639 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -54.977 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: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -665.767218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.767218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.767218 (E_RNA) where: Base-Base interactions energy: -426.990 where: short stacking energy: -196.791 Base-Backbone interact. energy: -2.672 local terms energy: -236.105975 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -56.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -577.739231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.739231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.739231 (E_RNA) where: Base-Base interactions energy: -375.415 where: short stacking energy: -148.370 Base-Backbone interact. energy: -2.640 local terms energy: -199.684433 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -547.892050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.892050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.892050 (E_RNA) where: Base-Base interactions energy: -387.117 where: short stacking energy: -164.474 Base-Backbone interact. energy: 0.362 local terms energy: -161.136791 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -29.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -459.636219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.636219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.636219 (E_RNA) where: Base-Base interactions energy: -291.831 where: short stacking energy: -135.634 Base-Backbone interact. energy: -1.240 local terms energy: -166.564663 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -19.824 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: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -336.983878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.983878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.983878 (E_RNA) where: Base-Base interactions energy: -187.493 where: short stacking energy: -99.296 Base-Backbone interact. energy: -0.813 local terms energy: -148.677524 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -10.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -272.488202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.488202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.488202 (E_RNA) where: Base-Base interactions energy: -141.856 where: short stacking energy: -87.589 Base-Backbone interact. energy: 2.710 local terms energy: -133.342836 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -3.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -217.172538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.172538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.172538 (E_RNA) where: Base-Base interactions energy: -75.241 where: short stacking energy: -46.822 Base-Backbone interact. energy: -0.736 local terms energy: -141.195937 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -15.336 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: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -758.948182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.948182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.948182 (E_RNA) where: Base-Base interactions energy: -504.155 where: short stacking energy: -235.282 Base-Backbone interact. energy: -0.920 local terms energy: -253.873352 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -53.191 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -76.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -709.211108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.211108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.211108 (E_RNA) where: Base-Base interactions energy: -474.286 where: short stacking energy: -200.314 Base-Backbone interact. energy: 0.728 local terms energy: -235.652939 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -53.956 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: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -671.152981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.152981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.152981 (E_RNA) where: Base-Base interactions energy: -457.311 where: short stacking energy: -201.289 Base-Backbone interact. energy: -1.085 local terms energy: -212.756922 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -59.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -651.054341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.054341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.054341 (E_RNA) where: Base-Base interactions energy: -439.847 where: short stacking energy: -205.736 Base-Backbone interact. energy: -0.639 local terms energy: -210.568453 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -591.409305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.409305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.409305 (E_RNA) where: Base-Base interactions energy: -377.996 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.397 local terms energy: -213.015842 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -592.062087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.062087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.062087 (E_RNA) where: Base-Base interactions energy: -374.117 where: short stacking energy: -154.879 Base-Backbone interact. energy: -0.024 local terms energy: -217.921379 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -470.519811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.519811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.519811 (E_RNA) where: Base-Base interactions energy: -292.621 where: short stacking energy: -142.915 Base-Backbone interact. energy: -0.787 local terms energy: -177.112050 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -348.524975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.524975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.524975 (E_RNA) where: Base-Base interactions energy: -192.198 where: short stacking energy: -107.214 Base-Backbone interact. energy: 0.719 local terms energy: -157.046037 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -25.548 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: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -209.450472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.450472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.450472 (E_RNA) where: Base-Base interactions energy: -79.380 where: short stacking energy: -59.312 Base-Backbone interact. energy: 1.094 local terms energy: -131.164136 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -2.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -249.877654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.877654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.877654 (E_RNA) where: Base-Base interactions energy: -118.657 where: short stacking energy: -63.740 Base-Backbone interact. energy: -1.225 local terms energy: -129.995944 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: 9.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -757.847052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.847052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.847052 (E_RNA) where: Base-Base interactions energy: -509.428 where: short stacking energy: -240.044 Base-Backbone interact. energy: -0.928 local terms energy: -247.490859 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -75.213 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: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -721.996469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.996469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.996469 (E_RNA) where: Base-Base interactions energy: -500.673 where: short stacking energy: -220.115 Base-Backbone interact. energy: -0.319 local terms energy: -221.004250 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -682.403918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.403918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.403918 (E_RNA) where: Base-Base interactions energy: -438.554 where: short stacking energy: -197.595 Base-Backbone interact. energy: -1.524 local terms energy: -242.325982 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -58.258 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: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -609.477602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.477602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.477602 (E_RNA) where: Base-Base interactions energy: -407.334 where: short stacking energy: -173.177 Base-Backbone interact. energy: -0.520 local terms energy: -201.624256 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -38.213 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: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -610.158902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.158902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.158902 (E_RNA) where: Base-Base interactions energy: -409.656 where: short stacking energy: -189.881 Base-Backbone interact. energy: -0.226 local terms energy: -200.276584 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -575.610279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.610279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.610279 (E_RNA) where: Base-Base interactions energy: -382.555 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.445 local terms energy: -192.610383 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -39.992 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: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -459.852034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.852034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.852034 (E_RNA) where: Base-Base interactions energy: -288.133 where: short stacking energy: -150.988 Base-Backbone interact. energy: 1.154 local terms energy: -172.872797 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -368.518466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.518466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.518466 (E_RNA) where: Base-Base interactions energy: -199.655 where: short stacking energy: -113.469 Base-Backbone interact. energy: 1.018 local terms energy: -169.881079 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -18.366 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: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -245.296753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.296753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.296753 (E_RNA) where: Base-Base interactions energy: -115.474 where: short stacking energy: -47.555 Base-Backbone interact. energy: -2.771 local terms energy: -127.051991 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: 12.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -194.271996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.271996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.271996 (E_RNA) where: Base-Base interactions energy: -63.566 where: short stacking energy: -49.731 Base-Backbone interact. energy: -0.807 local terms energy: -129.898261 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -28.475 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: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -719.741417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.741417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.741417 (E_RNA) where: Base-Base interactions energy: -483.835 where: short stacking energy: -203.082 Base-Backbone interact. energy: -0.890 local terms energy: -235.017183 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -56.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -748.994619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.994619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.994619 (E_RNA) where: Base-Base interactions energy: -497.304 where: short stacking energy: -231.288 Base-Backbone interact. energy: -1.409 local terms energy: -250.282091 where: bonds (distance) C4'-P energy: -49.077 bonds (distance) P-C4' energy: -51.136 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -65.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -662.992848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.992848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.992848 (E_RNA) where: Base-Base interactions energy: -427.806 where: short stacking energy: -205.070 Base-Backbone interact. energy: -0.301 local terms energy: -234.885635 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -49.130 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -64.028 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: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -626.507699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.507699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.507699 (E_RNA) where: Base-Base interactions energy: -419.561 where: short stacking energy: -196.826 Base-Backbone interact. energy: -2.401 local terms energy: -204.545640 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -592.161255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.161255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.161255 (E_RNA) where: Base-Base interactions energy: -409.586 where: short stacking energy: -181.945 Base-Backbone interact. energy: -1.347 local terms energy: -181.227684 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -578.909892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.909892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.909892 (E_RNA) where: Base-Base interactions energy: -377.922 where: short stacking energy: -177.631 Base-Backbone interact. energy: -0.743 local terms energy: -200.244694 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -49.929 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: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -484.756836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.756836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.756836 (E_RNA) where: Base-Base interactions energy: -305.145 where: short stacking energy: -157.185 Base-Backbone interact. energy: -1.462 local terms energy: -178.149269 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -24.795 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: 50 Temperature: 1.250000 Total energy: -357.335927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.335927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.335927 (E_RNA) where: Base-Base interactions energy: -191.626 where: short stacking energy: -114.694 Base-Backbone interact. energy: -0.298 local terms energy: -165.411597 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -270.400557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.400557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.400557 (E_RNA) where: Base-Base interactions energy: -141.999 where: short stacking energy: -80.576 Base-Backbone interact. energy: -0.957 local terms energy: -127.443743 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -2.746 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: 50 Temperature: 1.350000 Total energy: -233.917050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.917050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.917050 (E_RNA) where: Base-Base interactions energy: -106.560 where: short stacking energy: -75.460 Base-Backbone interact. energy: -3.303 local terms energy: -124.054168 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: 5.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -735.761952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.761952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.761952 (E_RNA) where: Base-Base interactions energy: -502.264 where: short stacking energy: -209.323 Base-Backbone interact. energy: -0.447 local terms energy: -233.050802 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -54.118 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: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -754.948191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.948191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.948191 (E_RNA) where: Base-Base interactions energy: -496.998 where: short stacking energy: -231.690 Base-Backbone interact. energy: -1.591 local terms energy: -256.359659 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -55.744 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -70.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -653.598139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.598139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.598139 (E_RNA) where: Base-Base interactions energy: -427.483 where: short stacking energy: -207.295 Base-Backbone interact. energy: -0.201 local terms energy: -225.913740 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -63.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -634.854832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.854832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.854832 (E_RNA) where: Base-Base interactions energy: -416.357 where: short stacking energy: -194.730 Base-Backbone interact. energy: -4.222 local terms energy: -214.276307 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -614.287935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.287935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.287935 (E_RNA) where: Base-Base interactions energy: -402.473 where: short stacking energy: -172.707 Base-Backbone interact. energy: -0.874 local terms energy: -210.940859 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -58.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -573.760572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.760572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.760572 (E_RNA) where: Base-Base interactions energy: -381.945 where: short stacking energy: -161.431 Base-Backbone interact. energy: -2.383 local terms energy: -189.431740 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -483.482325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.482325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.482325 (E_RNA) where: Base-Base interactions energy: -314.904 where: short stacking energy: -149.566 Base-Backbone interact. energy: -0.018 local terms energy: -168.560879 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -36.143 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: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -350.540938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.540938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.540938 (E_RNA) where: Base-Base interactions energy: -176.373 where: short stacking energy: -112.724 Base-Backbone interact. energy: -0.227 local terms energy: -173.941190 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -213.437945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.437945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.437945 (E_RNA) where: Base-Base interactions energy: -68.148 where: short stacking energy: -61.706 Base-Backbone interact. energy: -0.270 local terms energy: -145.019636 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: 3.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -226.272139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.272139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.272139 (E_RNA) where: Base-Base interactions energy: -92.282 where: short stacking energy: -65.613 Base-Backbone interact. energy: 0.033 local terms energy: -134.022695 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: 10.891 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: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -759.809347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.809347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.809347 (E_RNA) where: Base-Base interactions energy: -509.034 where: short stacking energy: -217.796 Base-Backbone interact. energy: -2.536 local terms energy: -248.238691 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -63.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -694.849231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.849231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.849231 (E_RNA) where: Base-Base interactions energy: -455.628 where: short stacking energy: -198.425 Base-Backbone interact. energy: -0.347 local terms energy: -238.874161 where: bonds (distance) C4'-P energy: -49.721 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -63.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -670.695025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.695025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.695025 (E_RNA) where: Base-Base interactions energy: -440.566 where: short stacking energy: -222.139 Base-Backbone interact. energy: -0.731 local terms energy: -229.398073 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -71.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -618.602609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.602609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.602609 (E_RNA) where: Base-Base interactions energy: -397.607 where: short stacking energy: -179.977 Base-Backbone interact. energy: -1.714 local terms energy: -219.281872 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -641.086066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.086066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.086066 (E_RNA) where: Base-Base interactions energy: -427.080 where: short stacking energy: -184.064 Base-Backbone interact. energy: -1.438 local terms energy: -212.568047 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -45.334 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -56.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -594.328061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.328061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.328061 (E_RNA) where: Base-Base interactions energy: -396.053 where: short stacking energy: -182.130 Base-Backbone interact. energy: -0.668 local terms energy: -197.606133 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -487.042900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.042900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.042900 (E_RNA) where: Base-Base interactions energy: -299.201 where: short stacking energy: -144.335 Base-Backbone interact. energy: -0.294 local terms energy: -187.548065 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -42.702 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: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -321.908058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.908058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.908058 (E_RNA) where: Base-Base interactions energy: -167.404 where: short stacking energy: -109.842 Base-Backbone interact. energy: -0.346 local terms energy: -154.157945 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -20.144 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: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -261.156150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.156150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.156150 (E_RNA) where: Base-Base interactions energy: -111.394 where: short stacking energy: -63.641 Base-Backbone interact. energy: -0.666 local terms energy: -149.097113 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -20.319 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: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -213.497729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.497729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.497729 (E_RNA) where: Base-Base interactions energy: -83.360 where: short stacking energy: -76.215 Base-Backbone interact. energy: -0.052 local terms energy: -130.085314 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -18.519 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: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -760.677189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.677189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.677189 (E_RNA) where: Base-Base interactions energy: -506.615 where: short stacking energy: -221.970 Base-Backbone interact. energy: -0.329 local terms energy: -253.733360 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -66.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -691.260240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.260240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.260240 (E_RNA) where: Base-Base interactions energy: -468.834 where: short stacking energy: -199.797 Base-Backbone interact. energy: -0.229 local terms energy: -222.197325 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -51.222 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: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -664.345619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.345619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.345619 (E_RNA) where: Base-Base interactions energy: -431.179 where: short stacking energy: -202.434 Base-Backbone interact. energy: 1.032 local terms energy: -234.198474 where: bonds (distance) C4'-P energy: -55.227 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -57.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -662.502435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.502435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.502435 (E_RNA) where: Base-Base interactions energy: -442.061 where: short stacking energy: -197.895 Base-Backbone interact. energy: 0.594 local terms energy: -221.035406 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -57.812 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: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -620.469069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.469069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.469069 (E_RNA) where: Base-Base interactions energy: -400.699 where: short stacking energy: -180.885 Base-Backbone interact. energy: -1.226 local terms energy: -218.544194 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -589.670391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.670391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.670391 (E_RNA) where: Base-Base interactions energy: -387.016 where: short stacking energy: -176.832 Base-Backbone interact. energy: 0.543 local terms energy: -203.197911 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -509.214244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.214244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.214244 (E_RNA) where: Base-Base interactions energy: -323.774 where: short stacking energy: -135.841 Base-Backbone interact. energy: -0.332 local terms energy: -185.107645 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -31.349 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: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -319.512467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.512467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.512467 (E_RNA) where: Base-Base interactions energy: -167.313 where: short stacking energy: -94.943 Base-Backbone interact. energy: -1.143 local terms energy: -151.057431 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -12.639 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: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -254.293280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.293280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.293280 (E_RNA) where: Base-Base interactions energy: -124.887 where: short stacking energy: -82.281 Base-Backbone interact. energy: -0.393 local terms energy: -129.012725 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -213.302478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.302478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.302478 (E_RNA) where: Base-Base interactions energy: -86.693 where: short stacking energy: -75.351 Base-Backbone interact. energy: 0.415 local terms energy: -127.025169 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -9.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -745.135697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.135697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.135697 (E_RNA) where: Base-Base interactions energy: -519.969 where: short stacking energy: -224.966 Base-Backbone interact. energy: 0.702 local terms energy: -225.869309 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -63.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -686.413568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.413568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.413568 (E_RNA) where: Base-Base interactions energy: -461.999 where: short stacking energy: -176.434 Base-Backbone interact. energy: -2.359 local terms energy: -222.055739 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -684.029075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.029075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.029075 (E_RNA) where: Base-Base interactions energy: -455.945 where: short stacking energy: -207.987 Base-Backbone interact. energy: -0.425 local terms energy: -227.659268 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -47.184 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -60.672 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: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -634.123360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.123360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.123360 (E_RNA) where: Base-Base interactions energy: -408.247 where: short stacking energy: -195.070 Base-Backbone interact. energy: 0.372 local terms energy: -226.248260 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -55.937 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: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -596.450212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.450212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.450212 (E_RNA) where: Base-Base interactions energy: -388.605 where: short stacking energy: -166.940 Base-Backbone interact. energy: -1.474 local terms energy: -206.371437 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -565.734719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.734719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.734719 (E_RNA) where: Base-Base interactions energy: -363.796 where: short stacking energy: -180.283 Base-Backbone interact. energy: -1.514 local terms energy: -200.425305 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -519.540584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.540584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.540584 (E_RNA) where: Base-Base interactions energy: -325.610 where: short stacking energy: -148.663 Base-Backbone interact. energy: -0.982 local terms energy: -192.948250 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -38.132 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: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -341.268054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.268054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.268054 (E_RNA) where: Base-Base interactions energy: -189.093 where: short stacking energy: -81.229 Base-Backbone interact. energy: -0.554 local terms energy: -151.620931 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -4.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -279.998976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.998976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.998976 (E_RNA) where: Base-Base interactions energy: -145.629 where: short stacking energy: -81.468 Base-Backbone interact. energy: 1.340 local terms energy: -135.709665 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -199.483178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.483178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.483178 (E_RNA) where: Base-Base interactions energy: -48.099 where: short stacking energy: -48.049 Base-Backbone interact. energy: 0.046 local terms energy: -151.429684 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -3.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -764.425444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.425444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.425444 (E_RNA) where: Base-Base interactions energy: -513.561 where: short stacking energy: -226.004 Base-Backbone interact. energy: -1.301 local terms energy: -249.563576 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -51.882 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -69.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -717.824727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.824727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.824727 (E_RNA) where: Base-Base interactions energy: -476.969 where: short stacking energy: -219.855 Base-Backbone interact. energy: -0.888 local terms energy: -239.967236 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -66.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -643.771967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.771967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.771967 (E_RNA) where: Base-Base interactions energy: -424.227 where: short stacking energy: -188.124 Base-Backbone interact. energy: 5.425 local terms energy: -224.969647 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -54.738 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: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -664.835080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.835080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.835080 (E_RNA) where: Base-Base interactions energy: -442.514 where: short stacking energy: -193.247 Base-Backbone interact. energy: -1.218 local terms energy: -221.102822 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -55.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -609.997102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.997102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.997102 (E_RNA) where: Base-Base interactions energy: -395.793 where: short stacking energy: -194.565 Base-Backbone interact. energy: -0.200 local terms energy: -214.004637 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -58.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -533.401326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.401326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.401326 (E_RNA) where: Base-Base interactions energy: -349.993 where: short stacking energy: -147.441 Base-Backbone interact. energy: -1.166 local terms energy: -182.242343 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -32.087 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: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -504.789460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.789460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.789460 (E_RNA) where: Base-Base interactions energy: -333.667 where: short stacking energy: -168.100 Base-Backbone interact. energy: 1.378 local terms energy: -172.499941 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -30.710 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: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -378.927254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.927254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.927254 (E_RNA) where: Base-Base interactions energy: -219.072 where: short stacking energy: -114.494 Base-Backbone interact. energy: -1.092 local terms energy: -158.763279 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -283.445624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.445624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.445624 (E_RNA) where: Base-Base interactions energy: -131.853 where: short stacking energy: -84.710 Base-Backbone interact. energy: 0.564 local terms energy: -152.157086 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -217.262834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.262834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.262834 (E_RNA) where: Base-Base interactions energy: -89.405 where: short stacking energy: -77.441 Base-Backbone interact. energy: 0.900 local terms energy: -128.757744 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: 1.954 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: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -727.579667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.579667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.579667 (E_RNA) where: Base-Base interactions energy: -494.314 where: short stacking energy: -238.876 Base-Backbone interact. energy: -0.234 local terms energy: -233.031248 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -68.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -728.435409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.435409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.435409 (E_RNA) where: Base-Base interactions energy: -507.011 where: short stacking energy: -218.453 Base-Backbone interact. energy: -1.398 local terms energy: -220.027270 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -69.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -699.961722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.961722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.961722 (E_RNA) where: Base-Base interactions energy: -479.673 where: short stacking energy: -211.365 Base-Backbone interact. energy: 1.803 local terms energy: -222.092071 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -41.293 tors. eta vs tors. theta energy: -56.411 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: 56 Temperature: 1.050000 Total energy: -616.576575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.576575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.576575 (E_RNA) where: Base-Base interactions energy: -406.862 where: short stacking energy: -179.067 Base-Backbone interact. energy: -1.174 local terms energy: -208.540780 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -43.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -633.820497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.820497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.820497 (E_RNA) where: Base-Base interactions energy: -422.599 where: short stacking energy: -192.611 Base-Backbone interact. energy: -1.066 local terms energy: -210.155877 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -52.743 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: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -573.127173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.127173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.127173 (E_RNA) where: Base-Base interactions energy: -371.808 where: short stacking energy: -173.778 Base-Backbone interact. energy: -0.434 local terms energy: -200.885283 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -42.954 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: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -524.924540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.924540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.924540 (E_RNA) where: Base-Base interactions energy: -348.596 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.290 local terms energy: -176.038428 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -399.400807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.400807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.400807 (E_RNA) where: Base-Base interactions energy: -238.476 where: short stacking energy: -129.279 Base-Backbone interact. energy: 0.355 local terms energy: -161.280718 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -294.657413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.657413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.657413 (E_RNA) where: Base-Base interactions energy: -161.619 where: short stacking energy: -84.503 Base-Backbone interact. energy: -0.766 local terms energy: -132.272070 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -17.150 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: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -201.398624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.398624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.398624 (E_RNA) where: Base-Base interactions energy: -81.188 where: short stacking energy: -60.801 Base-Backbone interact. energy: -0.259 local terms energy: -119.951928 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: 4.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -727.448814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.448814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.448814 (E_RNA) where: Base-Base interactions energy: -484.214 where: short stacking energy: -228.320 Base-Backbone interact. energy: -0.542 local terms energy: -242.693029 where: bonds (distance) C4'-P energy: -50.632 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -65.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -741.815725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.815725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.815725 (E_RNA) where: Base-Base interactions energy: -500.418 where: short stacking energy: -233.518 Base-Backbone interact. energy: -0.492 local terms energy: -240.905781 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -72.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -679.751153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.751153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.751153 (E_RNA) where: Base-Base interactions energy: -464.279 where: short stacking energy: -197.579 Base-Backbone interact. energy: -2.544 local terms energy: -212.928517 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -53.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -664.719589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.719589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.719589 (E_RNA) where: Base-Base interactions energy: -457.910 where: short stacking energy: -193.281 Base-Backbone interact. energy: 0.898 local terms energy: -207.707715 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -623.650883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.650883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.650883 (E_RNA) where: Base-Base interactions energy: -419.173 where: short stacking energy: -171.872 Base-Backbone interact. energy: -1.261 local terms energy: -203.216951 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -532.465656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.465656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.465656 (E_RNA) where: Base-Base interactions energy: -338.050 where: short stacking energy: -158.297 Base-Backbone interact. energy: 0.155 local terms energy: -194.570061 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -39.689 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: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -512.193210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.193210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.193210 (E_RNA) where: Base-Base interactions energy: -324.567 where: short stacking energy: -159.861 Base-Backbone interact. energy: 1.006 local terms energy: -188.632397 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -35.693 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: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -390.865183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.865183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.865183 (E_RNA) where: Base-Base interactions energy: -233.575 where: short stacking energy: -109.183 Base-Backbone interact. energy: -0.254 local terms energy: -157.036218 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -18.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -229.580189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.580189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.580189 (E_RNA) where: Base-Base interactions energy: -92.113 where: short stacking energy: -82.946 Base-Backbone interact. energy: -1.135 local terms energy: -136.332428 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -226.579010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.579010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.579010 (E_RNA) where: Base-Base interactions energy: -95.030 where: short stacking energy: -80.016 Base-Backbone interact. energy: 1.547 local terms energy: -133.095596 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -5.662 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: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -762.146032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.146032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.146032 (E_RNA) where: Base-Base interactions energy: -510.374 where: short stacking energy: -228.527 Base-Backbone interact. energy: -0.900 local terms energy: -250.872812 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -57.472 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -66.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -703.817226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.817226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.817226 (E_RNA) where: Base-Base interactions energy: -468.955 where: short stacking energy: -204.002 Base-Backbone interact. energy: -1.710 local terms energy: -233.152272 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -63.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -698.473463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.473463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.473463 (E_RNA) where: Base-Base interactions energy: -472.357 where: short stacking energy: -213.348 Base-Backbone interact. energy: -1.329 local terms energy: -224.787343 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -58.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -662.024342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.024342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.024342 (E_RNA) where: Base-Base interactions energy: -450.240 where: short stacking energy: -180.819 Base-Backbone interact. energy: -2.092 local terms energy: -209.692234 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -43.565 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: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -546.285347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.285347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.285347 (E_RNA) where: Base-Base interactions energy: -341.063 where: short stacking energy: -157.425 Base-Backbone interact. energy: 0.015 local terms energy: -205.237076 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -49.994 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -584.830919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.830919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.830919 (E_RNA) where: Base-Base interactions energy: -390.071 where: short stacking energy: -190.096 Base-Backbone interact. energy: -1.075 local terms energy: -193.684911 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -533.805676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.805676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.805676 (E_RNA) where: Base-Base interactions energy: -338.941 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.467 local terms energy: -194.396841 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -398.295722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.295722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.295722 (E_RNA) where: Base-Base interactions energy: -232.943 where: short stacking energy: -129.016 Base-Backbone interact. energy: -0.496 local terms energy: -164.857282 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -25.835 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: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -256.317277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.317277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.317277 (E_RNA) where: Base-Base interactions energy: -101.060 where: short stacking energy: -85.918 Base-Backbone interact. energy: -1.851 local terms energy: -153.406115 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -11.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -197.893474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.893474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.893474 (E_RNA) where: Base-Base interactions energy: -76.264 where: short stacking energy: -53.328 Base-Backbone interact. energy: -1.112 local terms energy: -120.517782 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: 8.354 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: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -744.513775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.513775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.513775 (E_RNA) where: Base-Base interactions energy: -496.944 where: short stacking energy: -212.649 Base-Backbone interact. energy: 2.844 local terms energy: -250.414403 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -52.648 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -62.670 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: 59 Temperature: 0.950000 Total energy: -705.818562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.818562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.818562 (E_RNA) where: Base-Base interactions energy: -465.788 where: short stacking energy: -217.161 Base-Backbone interact. energy: -0.670 local terms energy: -239.361436 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -62.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -688.308314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.308314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.308314 (E_RNA) where: Base-Base interactions energy: -476.349 where: short stacking energy: -192.233 Base-Backbone interact. energy: -1.252 local terms energy: -210.707691 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -48.611 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: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -664.423108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.423108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.423108 (E_RNA) where: Base-Base interactions energy: -438.946 where: short stacking energy: -202.049 Base-Backbone interact. energy: -3.815 local terms energy: -221.662451 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -53.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -521.915570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.915570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.915570 (E_RNA) where: Base-Base interactions energy: -334.132 where: short stacking energy: -162.979 Base-Backbone interact. energy: 2.716 local terms energy: -190.499545 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -31.952 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: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -570.343889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.343889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.343889 (E_RNA) where: Base-Base interactions energy: -372.878 where: short stacking energy: -144.895 Base-Backbone interact. energy: -1.028 local terms energy: -196.438285 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -41.362 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: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -538.823874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.823874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.823874 (E_RNA) where: Base-Base interactions energy: -356.867 where: short stacking energy: -174.351 Base-Backbone interact. energy: -0.259 local terms energy: -181.697460 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -401.358936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.358936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.358936 (E_RNA) where: Base-Base interactions energy: -237.852 where: short stacking energy: -113.202 Base-Backbone interact. energy: 0.328 local terms energy: -163.835305 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -233.729291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.729291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.729291 (E_RNA) where: Base-Base interactions energy: -95.827 where: short stacking energy: -65.651 Base-Backbone interact. energy: -0.936 local terms energy: -136.966025 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -19.049 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: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -227.120499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.120499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.120499 (E_RNA) where: Base-Base interactions energy: -103.180 where: short stacking energy: -72.431 Base-Backbone interact. energy: -0.778 local terms energy: -123.161989 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: 4.874 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: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -750.262411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.262411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.262411 (E_RNA) where: Base-Base interactions energy: -513.461 where: short stacking energy: -243.936 Base-Backbone interact. energy: -0.233 local terms energy: -236.569357 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -73.644 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: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -696.624065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.624065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.624065 (E_RNA) where: Base-Base interactions energy: -475.295 where: short stacking energy: -210.656 Base-Backbone interact. energy: -1.244 local terms energy: -220.084768 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -63.926 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: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -672.210429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.210429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.210429 (E_RNA) where: Base-Base interactions energy: -458.944 where: short stacking energy: -183.553 Base-Backbone interact. energy: -1.991 local terms energy: -211.274905 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -55.552 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: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -707.230768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.230768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.230768 (E_RNA) where: Base-Base interactions energy: -476.130 where: short stacking energy: -187.698 Base-Backbone interact. energy: -2.061 local terms energy: -229.039570 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -61.399 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: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -596.065681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.065681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.065681 (E_RNA) where: Base-Base interactions energy: -401.186 where: short stacking energy: -169.305 Base-Backbone interact. energy: -0.854 local terms energy: -194.025864 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -42.519 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: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -542.945925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.945925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.945925 (E_RNA) where: Base-Base interactions energy: -348.800 where: short stacking energy: -175.871 Base-Backbone interact. energy: -1.152 local terms energy: -192.993712 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -43.651 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: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -522.356204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.356204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.356204 (E_RNA) where: Base-Base interactions energy: -343.431 where: short stacking energy: -151.537 Base-Backbone interact. energy: -1.027 local terms energy: -177.897473 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -368.194246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.194246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.194246 (E_RNA) where: Base-Base interactions energy: -202.984 where: short stacking energy: -115.195 Base-Backbone interact. energy: -1.378 local terms energy: -163.832435 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -26.431 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: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -276.511626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.511626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.511626 (E_RNA) where: Base-Base interactions energy: -143.790 where: short stacking energy: -79.041 Base-Backbone interact. energy: 7.175 local terms energy: -139.896054 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -218.490267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.490267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.490267 (E_RNA) where: Base-Base interactions energy: -94.924 where: short stacking energy: -67.606 Base-Backbone interact. energy: 0.454 local terms energy: -124.020406 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -15.928 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: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -759.174328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.174328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.174328 (E_RNA) where: Base-Base interactions energy: -512.197 where: short stacking energy: -226.321 Base-Backbone interact. energy: -1.301 local terms energy: -245.676573 where: bonds (distance) C4'-P energy: -49.113 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -64.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -662.768534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.768534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.768534 (E_RNA) where: Base-Base interactions energy: -444.762 where: short stacking energy: -188.117 Base-Backbone interact. energy: -1.414 local terms energy: -216.592742 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -668.463404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.463404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.463404 (E_RNA) where: Base-Base interactions energy: -442.844 where: short stacking energy: -214.232 Base-Backbone interact. energy: -0.629 local terms energy: -224.991070 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -61.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -717.301302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.301302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.301302 (E_RNA) where: Base-Base interactions energy: -482.906 where: short stacking energy: -194.253 Base-Backbone interact. energy: -2.643 local terms energy: -231.752311 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -55.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -608.049264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.049264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.049264 (E_RNA) where: Base-Base interactions energy: -400.362 where: short stacking energy: -183.789 Base-Backbone interact. energy: -1.052 local terms energy: -206.635447 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -544.835589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.835589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.835589 (E_RNA) where: Base-Base interactions energy: -364.590 where: short stacking energy: -163.288 Base-Backbone interact. energy: -1.132 local terms energy: -179.113286 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -34.052 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: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -507.406451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.406451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.406451 (E_RNA) where: Base-Base interactions energy: -309.705 where: short stacking energy: -156.581 Base-Backbone interact. energy: 0.345 local terms energy: -198.046161 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -383.029448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.029448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.029448 (E_RNA) where: Base-Base interactions energy: -226.839 where: short stacking energy: -111.166 Base-Backbone interact. energy: -0.654 local terms energy: -155.536481 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -295.886753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.886753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.886753 (E_RNA) where: Base-Base interactions energy: -150.693 where: short stacking energy: -85.610 Base-Backbone interact. energy: -0.670 local terms energy: -144.523810 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -21.127 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: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -220.868105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.868105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.868105 (E_RNA) where: Base-Base interactions energy: -70.844 where: short stacking energy: -66.400 Base-Backbone interact. energy: -0.976 local terms energy: -149.047827 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -2.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -741.509768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.509768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.509768 (E_RNA) where: Base-Base interactions energy: -489.551 where: short stacking energy: -207.219 Base-Backbone interact. energy: -0.338 local terms energy: -251.621103 where: bonds (distance) C4'-P energy: -51.690 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -61.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -709.288466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.288466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.288466 (E_RNA) where: Base-Base interactions energy: -472.805 where: short stacking energy: -199.055 Base-Backbone interact. energy: -3.484 local terms energy: -232.999009 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -63.820 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: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -699.380492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.380492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.380492 (E_RNA) where: Base-Base interactions energy: -464.294 where: short stacking energy: -208.820 Base-Backbone interact. energy: -0.547 local terms energy: -234.539425 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -59.146 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: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -655.774743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.774743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.774743 (E_RNA) where: Base-Base interactions energy: -443.931 where: short stacking energy: -210.568 Base-Backbone interact. energy: -1.554 local terms energy: -210.289344 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -60.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -614.136679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.136679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.136679 (E_RNA) where: Base-Base interactions energy: -402.909 where: short stacking energy: -173.982 Base-Backbone interact. energy: -1.264 local terms energy: -209.963625 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -52.240 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: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -564.139823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.139823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.139823 (E_RNA) where: Base-Base interactions energy: -350.907 where: short stacking energy: -188.673 Base-Backbone interact. energy: -0.563 local terms energy: -212.669925 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -474.164370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.164370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.164370 (E_RNA) where: Base-Base interactions energy: -299.131 where: short stacking energy: -147.924 Base-Backbone interact. energy: -0.159 local terms energy: -174.874308 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -34.708 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: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -388.046378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.046378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.046378 (E_RNA) where: Base-Base interactions energy: -237.668 where: short stacking energy: -133.699 Base-Backbone interact. energy: -1.041 local terms energy: -149.337440 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -297.394518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.394518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.394518 (E_RNA) where: Base-Base interactions energy: -154.300 where: short stacking energy: -95.673 Base-Backbone interact. energy: 1.101 local terms energy: -144.195267 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -8.201 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: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -192.854258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.854258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.854258 (E_RNA) where: Base-Base interactions energy: -70.972 where: short stacking energy: -55.802 Base-Backbone interact. energy: -0.851 local terms energy: -121.031282 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: 10.091 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: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -770.072405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.072405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.072405 (E_RNA) where: Base-Base interactions energy: -520.798 where: short stacking energy: -243.480 Base-Backbone interact. energy: -0.053 local terms energy: -249.221755 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -56.969 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -69.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -714.414768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.414768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.414768 (E_RNA) where: Base-Base interactions energy: -489.530 where: short stacking energy: -197.810 Base-Backbone interact. energy: -0.845 local terms energy: -224.040485 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -57.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -709.361172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.361172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.361172 (E_RNA) where: Base-Base interactions energy: -476.225 where: short stacking energy: -197.692 Base-Backbone interact. energy: -2.098 local terms energy: -231.038606 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -58.231 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: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -667.473339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.473339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.473339 (E_RNA) where: Base-Base interactions energy: -449.148 where: short stacking energy: -210.816 Base-Backbone interact. energy: 1.233 local terms energy: -219.558586 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -57.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -622.564110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.564110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.564110 (E_RNA) where: Base-Base interactions energy: -409.270 where: short stacking energy: -178.668 Base-Backbone interact. energy: -1.943 local terms energy: -211.351694 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -545.785880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.785880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.785880 (E_RNA) where: Base-Base interactions energy: -349.038 where: short stacking energy: -173.127 Base-Backbone interact. energy: -0.672 local terms energy: -196.076493 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -484.783485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.783485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.783485 (E_RNA) where: Base-Base interactions energy: -325.038 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.237 local terms energy: -159.508968 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -377.919953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.919953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.919953 (E_RNA) where: Base-Base interactions energy: -220.642 where: short stacking energy: -114.678 Base-Backbone interact. energy: 0.313 local terms energy: -157.591350 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -310.924219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.924219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.924219 (E_RNA) where: Base-Base interactions energy: -150.467 where: short stacking energy: -94.563 Base-Backbone interact. energy: -0.828 local terms energy: -159.629308 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -14.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -222.845364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.845364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.845364 (E_RNA) where: Base-Base interactions energy: -93.642 where: short stacking energy: -76.652 Base-Backbone interact. energy: 0.440 local terms energy: -129.643713 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: 1.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -754.475496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.475496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.475496 (E_RNA) where: Base-Base interactions energy: -502.201 where: short stacking energy: -231.142 Base-Backbone interact. energy: -0.275 local terms energy: -251.999481 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -58.046 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -68.283 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: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -706.232302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.232302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.232302 (E_RNA) where: Base-Base interactions energy: -475.884 where: short stacking energy: -194.618 Base-Backbone interact. energy: -3.938 local terms energy: -226.410436 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -52.627 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: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -719.074533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.074533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.074533 (E_RNA) where: Base-Base interactions energy: -478.848 where: short stacking energy: -208.216 Base-Backbone interact. energy: -1.606 local terms energy: -238.620879 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -54.856 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -62.316 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: 64 Temperature: 1.050000 Total energy: -644.307044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.307044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.307044 (E_RNA) where: Base-Base interactions energy: -424.469 where: short stacking energy: -216.068 Base-Backbone interact. energy: 0.526 local terms energy: -220.364085 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -48.578 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -64.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -614.102823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.102823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.102823 (E_RNA) where: Base-Base interactions energy: -399.729 where: short stacking energy: -194.454 Base-Backbone interact. energy: -0.739 local terms energy: -213.635060 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -52.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -565.254452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.254452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.254452 (E_RNA) where: Base-Base interactions energy: -346.592 where: short stacking energy: -164.453 Base-Backbone interact. energy: -1.059 local terms energy: -217.603470 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -491.189401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.189401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.189401 (E_RNA) where: Base-Base interactions energy: -320.970 where: short stacking energy: -148.229 Base-Backbone interact. energy: -0.880 local terms energy: -169.339003 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -388.936462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.936462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.936462 (E_RNA) where: Base-Base interactions energy: -214.036 where: short stacking energy: -120.041 Base-Backbone interact. energy: -0.287 local terms energy: -174.614038 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -299.406871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.406871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.406871 (E_RNA) where: Base-Base interactions energy: -153.271 where: short stacking energy: -88.101 Base-Backbone interact. energy: -0.893 local terms energy: -145.243396 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -12.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -234.419235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.419235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.419235 (E_RNA) where: Base-Base interactions energy: -107.203 where: short stacking energy: -73.268 Base-Backbone interact. energy: -0.258 local terms energy: -126.958277 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -5.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -756.176528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.176528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.176528 (E_RNA) where: Base-Base interactions energy: -502.618 where: short stacking energy: -239.614 Base-Backbone interact. energy: -0.588 local terms energy: -252.971206 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -56.506 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -71.272 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: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -726.413500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.413500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.413500 (E_RNA) where: Base-Base interactions energy: -496.915 where: short stacking energy: -210.561 Base-Backbone interact. energy: -1.731 local terms energy: -227.767506 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -54.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -711.994596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.994596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.994596 (E_RNA) where: Base-Base interactions energy: -489.905 where: short stacking energy: -207.012 Base-Backbone interact. energy: -0.663 local terms energy: -221.426639 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -55.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -622.868419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.868419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.868419 (E_RNA) where: Base-Base interactions energy: -418.059 where: short stacking energy: -204.207 Base-Backbone interact. energy: 0.106 local terms energy: -204.915338 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -56.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -612.312263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.312263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.312263 (E_RNA) where: Base-Base interactions energy: -408.297 where: short stacking energy: -184.695 Base-Backbone interact. energy: -0.899 local terms energy: -203.116588 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -50.623 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: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -576.016377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.016377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.016377 (E_RNA) where: Base-Base interactions energy: -389.820 where: short stacking energy: -177.802 Base-Backbone interact. energy: -0.787 local terms energy: -185.409008 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -41.609 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: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -484.708955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.708955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.708955 (E_RNA) where: Base-Base interactions energy: -317.870 where: short stacking energy: -138.834 Base-Backbone interact. energy: -1.242 local terms energy: -165.596776 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -28.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -387.365904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.365904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.365904 (E_RNA) where: Base-Base interactions energy: -227.732 where: short stacking energy: -120.381 Base-Backbone interact. energy: -0.947 local terms energy: -158.687608 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -336.444095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.444095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.444095 (E_RNA) where: Base-Base interactions energy: -171.815 where: short stacking energy: -95.724 Base-Backbone interact. energy: -1.067 local terms energy: -163.562124 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -10.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -195.333673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.333673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.333673 (E_RNA) where: Base-Base interactions energy: -53.553 where: short stacking energy: -51.878 Base-Backbone interact. energy: -0.971 local terms energy: -140.809132 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -31.710 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: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -754.436957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.436957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.436957 (E_RNA) where: Base-Base interactions energy: -505.462 where: short stacking energy: -217.138 Base-Backbone interact. energy: -2.283 local terms energy: -246.692355 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -65.005 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: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -730.227156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.227156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.227156 (E_RNA) where: Base-Base interactions energy: -517.801 where: short stacking energy: -212.022 Base-Backbone interact. energy: -2.563 local terms energy: -209.862778 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -58.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -705.346265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.346265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.346265 (E_RNA) where: Base-Base interactions energy: -485.307 where: short stacking energy: -205.805 Base-Backbone interact. energy: -2.334 local terms energy: -217.705053 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -57.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -628.951543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.951543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.951543 (E_RNA) where: Base-Base interactions energy: -423.978 where: short stacking energy: -187.892 Base-Backbone interact. energy: -2.356 local terms energy: -202.618190 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -637.831463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.831463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.831463 (E_RNA) where: Base-Base interactions energy: -426.455 where: short stacking energy: -196.625 Base-Backbone interact. energy: 0.798 local terms energy: -212.175065 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -48.077 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: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -554.552028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.552028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.552028 (E_RNA) where: Base-Base interactions energy: -367.134 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.756 local terms energy: -186.661535 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -42.477 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: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -465.503649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.503649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.503649 (E_RNA) where: Base-Base interactions energy: -297.913 where: short stacking energy: -137.726 Base-Backbone interact. energy: -0.497 local terms energy: -167.093681 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -33.591 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: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -364.146660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.146660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.146660 (E_RNA) where: Base-Base interactions energy: -188.578 where: short stacking energy: -99.431 Base-Backbone interact. energy: -1.549 local terms energy: -174.019997 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -296.538484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.538484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.538484 (E_RNA) where: Base-Base interactions energy: -164.454 where: short stacking energy: -85.540 Base-Backbone interact. energy: 0.425 local terms energy: -132.508931 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -2.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -206.198684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.198684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.198684 (E_RNA) where: Base-Base interactions energy: -81.496 where: short stacking energy: -62.164 Base-Backbone interact. energy: -0.971 local terms energy: -123.732063 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: 2.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -739.416645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.416645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.416645 (E_RNA) where: Base-Base interactions energy: -505.878 where: short stacking energy: -211.978 Base-Backbone interact. energy: -1.211 local terms energy: -232.327563 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -58.453 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: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -712.413891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.413891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.413891 (E_RNA) where: Base-Base interactions energy: -467.624 where: short stacking energy: -210.260 Base-Backbone interact. energy: -2.537 local terms energy: -242.253661 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -58.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -692.047024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.047024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.047024 (E_RNA) where: Base-Base interactions energy: -485.689 where: short stacking energy: -217.257 Base-Backbone interact. energy: -0.683 local terms energy: -205.674512 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -53.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -663.855025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.855025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.855025 (E_RNA) where: Base-Base interactions energy: -455.405 where: short stacking energy: -202.913 Base-Backbone interact. energy: -1.838 local terms energy: -206.611883 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -56.567 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: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -619.774175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.774175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.774175 (E_RNA) where: Base-Base interactions energy: -420.870 where: short stacking energy: -171.070 Base-Backbone interact. energy: -1.123 local terms energy: -197.780548 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -583.409597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.409597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.409597 (E_RNA) where: Base-Base interactions energy: -378.254 where: short stacking energy: -183.008 Base-Backbone interact. energy: -0.691 local terms energy: -204.464222 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -474.353787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.353787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.353787 (E_RNA) where: Base-Base interactions energy: -297.795 where: short stacking energy: -138.047 Base-Backbone interact. energy: 2.087 local terms energy: -178.645781 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -26.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -373.583340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.583340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.583340 (E_RNA) where: Base-Base interactions energy: -220.332 where: short stacking energy: -110.774 Base-Backbone interact. energy: -0.962 local terms energy: -152.289470 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -6.389 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: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -313.134132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.134132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.134132 (E_RNA) where: Base-Base interactions energy: -164.870 where: short stacking energy: -82.780 Base-Backbone interact. energy: 7.427 local terms energy: -155.691487 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -25.728 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: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -204.440121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.440121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.440121 (E_RNA) where: Base-Base interactions energy: -88.158 where: short stacking energy: -66.565 Base-Backbone interact. energy: 4.152 local terms energy: -120.433769 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: 1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -736.786187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.786187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.786187 (E_RNA) where: Base-Base interactions energy: -508.180 where: short stacking energy: -217.459 Base-Backbone interact. energy: -1.308 local terms energy: -227.297303 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -58.866 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: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -728.818259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.818259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.818259 (E_RNA) where: Base-Base interactions energy: -490.769 where: short stacking energy: -205.536 Base-Backbone interact. energy: -0.729 local terms energy: -237.319662 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -51.759 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -56.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -693.739111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.739111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.739111 (E_RNA) where: Base-Base interactions energy: -474.797 where: short stacking energy: -206.839 Base-Backbone interact. energy: -0.258 local terms energy: -218.683937 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -54.041 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: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -616.101525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.101525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.101525 (E_RNA) where: Base-Base interactions energy: -418.145 where: short stacking energy: -183.033 Base-Backbone interact. energy: -0.899 local terms energy: -197.057508 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -626.912095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.912095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.912095 (E_RNA) where: Base-Base interactions energy: -420.068 where: short stacking energy: -209.486 Base-Backbone interact. energy: -0.185 local terms energy: -206.659258 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -53.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -574.622001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.622001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.622001 (E_RNA) where: Base-Base interactions energy: -379.176 where: short stacking energy: -168.197 Base-Backbone interact. energy: 0.389 local terms energy: -195.834920 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -458.061671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.061671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.061671 (E_RNA) where: Base-Base interactions energy: -279.085 where: short stacking energy: -127.179 Base-Backbone interact. energy: -1.769 local terms energy: -177.207533 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -383.398652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.398652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.398652 (E_RNA) where: Base-Base interactions energy: -214.619 where: short stacking energy: -113.833 Base-Backbone interact. energy: 1.184 local terms energy: -169.964154 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -17.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -319.728272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.728272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.728272 (E_RNA) where: Base-Base interactions energy: -181.480 where: short stacking energy: -88.638 Base-Backbone interact. energy: -0.904 local terms energy: -137.344577 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -20.799 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: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -194.038345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.038345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.038345 (E_RNA) where: Base-Base interactions energy: -66.624 where: short stacking energy: -37.260 Base-Backbone interact. energy: -1.771 local terms energy: -125.643018 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: 12.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -734.525375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.525375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.525375 (E_RNA) where: Base-Base interactions energy: -491.186 where: short stacking energy: -216.585 Base-Backbone interact. energy: -0.459 local terms energy: -242.880232 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -38.022 tors. eta vs tors. theta energy: -60.127 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: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -728.437415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.437415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.437415 (E_RNA) where: Base-Base interactions energy: -498.267 where: short stacking energy: -206.277 Base-Backbone interact. energy: -0.484 local terms energy: -229.686032 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -51.003 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -61.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -719.262018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.262018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.262018 (E_RNA) where: Base-Base interactions energy: -477.022 where: short stacking energy: -209.065 Base-Backbone interact. energy: 0.391 local terms energy: -242.630556 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -67.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -640.695131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.695131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.695131 (E_RNA) where: Base-Base interactions energy: -429.006 where: short stacking energy: -190.244 Base-Backbone interact. energy: -1.479 local terms energy: -210.210121 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -624.394153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.394153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.394153 (E_RNA) where: Base-Base interactions energy: -407.354 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.774 local terms energy: -216.265575 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -43.592 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: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -572.332817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.332817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.332817 (E_RNA) where: Base-Base interactions energy: -372.192 where: short stacking energy: -156.355 Base-Backbone interact. energy: 0.881 local terms energy: -201.021053 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -455.748588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.748588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.748588 (E_RNA) where: Base-Base interactions energy: -281.572 where: short stacking energy: -133.036 Base-Backbone interact. energy: -2.041 local terms energy: -172.135848 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -26.510 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: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -332.913847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.913847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.913847 (E_RNA) where: Base-Base interactions energy: -171.355 where: short stacking energy: -105.302 Base-Backbone interact. energy: -0.299 local terms energy: -161.259695 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -22.003 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: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -321.066857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.066857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.066857 (E_RNA) where: Base-Base interactions energy: -172.640 where: short stacking energy: -89.855 Base-Backbone interact. energy: 2.199 local terms energy: -150.626309 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -22.281 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: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -199.930878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.930878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.930878 (E_RNA) where: Base-Base interactions energy: -61.995 where: short stacking energy: -54.938 Base-Backbone interact. energy: -1.297 local terms energy: -136.638785 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: 6.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -725.235357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.235357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.235357 (E_RNA) where: Base-Base interactions energy: -495.097 where: short stacking energy: -218.720 Base-Backbone interact. energy: -0.397 local terms energy: -229.740854 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -56.058 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: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -708.697767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.697767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.697767 (E_RNA) where: Base-Base interactions energy: -502.623 where: short stacking energy: -226.718 Base-Backbone interact. energy: -0.988 local terms energy: -205.086847 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -55.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -635.352236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.352236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.352236 (E_RNA) where: Base-Base interactions energy: -437.795 where: short stacking energy: -184.539 Base-Backbone interact. energy: 3.018 local terms energy: -200.575230 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -48.711 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: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -682.819082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.819082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.819082 (E_RNA) where: Base-Base interactions energy: -443.603 where: short stacking energy: -205.606 Base-Backbone interact. energy: -0.582 local terms energy: -238.633635 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -62.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -596.259923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.259923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.259923 (E_RNA) where: Base-Base interactions energy: -390.400 where: short stacking energy: -179.734 Base-Backbone interact. energy: -0.425 local terms energy: -205.435068 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -48.300 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: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -528.271627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.271627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.271627 (E_RNA) where: Base-Base interactions energy: -348.816 where: short stacking energy: -162.740 Base-Backbone interact. energy: 1.121 local terms energy: -180.576316 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -471.265706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.265706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.265706 (E_RNA) where: Base-Base interactions energy: -306.176 where: short stacking energy: -151.648 Base-Backbone interact. energy: -1.467 local terms energy: -163.622301 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -324.759160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.759160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.759160 (E_RNA) where: Base-Base interactions energy: -178.535 where: short stacking energy: -95.354 Base-Backbone interact. energy: -0.703 local terms energy: -145.520409 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -12.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -244.959774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.959774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.959774 (E_RNA) where: Base-Base interactions energy: -100.742 where: short stacking energy: -83.400 Base-Backbone interact. energy: -0.948 local terms energy: -143.269355 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -9.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -248.364403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.364403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.364403 (E_RNA) where: Base-Base interactions energy: -125.327 where: short stacking energy: -67.064 Base-Backbone interact. energy: 1.213 local terms energy: -124.250277 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: 5.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -718.705259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.705259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.705259 (E_RNA) where: Base-Base interactions energy: -493.361 where: short stacking energy: -202.361 Base-Backbone interact. energy: -2.547 local terms energy: -222.797342 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -731.767743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.767743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.767743 (E_RNA) where: Base-Base interactions energy: -494.742 where: short stacking energy: -212.516 Base-Backbone interact. energy: -0.117 local terms energy: -236.908942 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -51.759 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -70.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -676.559594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.559594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.559594 (E_RNA) where: Base-Base interactions energy: -448.354 where: short stacking energy: -202.569 Base-Backbone interact. energy: 3.339 local terms energy: -231.544178 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -56.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -684.377177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.377177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.377177 (E_RNA) where: Base-Base interactions energy: -457.800 where: short stacking energy: -207.424 Base-Backbone interact. energy: -0.724 local terms energy: -225.853880 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -56.844 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: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -602.390607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.390607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.390607 (E_RNA) where: Base-Base interactions energy: -396.704 where: short stacking energy: -180.922 Base-Backbone interact. energy: -2.856 local terms energy: -202.830679 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -47.792 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: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -473.485449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.485449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.485449 (E_RNA) where: Base-Base interactions energy: -299.488 where: short stacking energy: -144.536 Base-Backbone interact. energy: -1.474 local terms energy: -172.523651 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -28.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -480.404743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.404743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.404743 (E_RNA) where: Base-Base interactions energy: -301.694 where: short stacking energy: -133.773 Base-Backbone interact. energy: -0.955 local terms energy: -177.755663 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -32.101 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: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -240.588329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.588329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.588329 (E_RNA) where: Base-Base interactions energy: -101.195 where: short stacking energy: -85.837 Base-Backbone interact. energy: 4.990 local terms energy: -144.383491 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -299.408934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.408934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.408934 (E_RNA) where: Base-Base interactions energy: -157.006 where: short stacking energy: -74.250 Base-Backbone interact. energy: -2.111 local terms energy: -140.292144 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -10.562 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: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -206.750487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.750487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.750487 (E_RNA) where: Base-Base interactions energy: -69.202 where: short stacking energy: -56.401 Base-Backbone interact. energy: 0.311 local terms energy: -137.859621 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -2.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -751.306131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.306131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.306131 (E_RNA) where: Base-Base interactions energy: -516.033 where: short stacking energy: -198.960 Base-Backbone interact. energy: -2.593 local terms energy: -232.680425 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -741.470492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.470492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.470492 (E_RNA) where: Base-Base interactions energy: -501.506 where: short stacking energy: -225.901 Base-Backbone interact. energy: 0.987 local terms energy: -240.952020 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -65.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -662.921699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.921699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.921699 (E_RNA) where: Base-Base interactions energy: -453.831 where: short stacking energy: -202.067 Base-Backbone interact. energy: -2.058 local terms energy: -207.032026 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -60.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -689.242168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.242168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.242168 (E_RNA) where: Base-Base interactions energy: -465.416 where: short stacking energy: -218.597 Base-Backbone interact. energy: -0.460 local terms energy: -223.365765 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -67.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -592.148034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.148034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.148034 (E_RNA) where: Base-Base interactions energy: -377.791 where: short stacking energy: -177.783 Base-Backbone interact. energy: -0.470 local terms energy: -213.887137 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -497.675791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.675791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.675791 (E_RNA) where: Base-Base interactions energy: -311.396 where: short stacking energy: -162.204 Base-Backbone interact. energy: 0.308 local terms energy: -186.588006 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -424.023426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.023426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.023426 (E_RNA) where: Base-Base interactions energy: -247.222 where: short stacking energy: -118.331 Base-Backbone interact. energy: -1.068 local terms energy: -175.733314 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -255.704636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.704636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.704636 (E_RNA) where: Base-Base interactions energy: -112.668 where: short stacking energy: -109.708 Base-Backbone interact. energy: -1.602 local terms energy: -141.434655 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -14.681 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: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -312.956525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.956525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.956525 (E_RNA) where: Base-Base interactions energy: -176.543 where: short stacking energy: -102.002 Base-Backbone interact. energy: -0.785 local terms energy: -135.628482 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -12.276 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: 72 Temperature: 1.350000 Total energy: -229.620341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.620341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.620341 (E_RNA) where: Base-Base interactions energy: -93.219 where: short stacking energy: -57.848 Base-Backbone interact. energy: -0.140 local terms energy: -136.261203 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -2.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -718.622697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.622697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.622697 (E_RNA) where: Base-Base interactions energy: -494.584 where: short stacking energy: -196.404 Base-Backbone interact. energy: -1.654 local terms energy: -222.384667 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -46.205 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: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -742.010352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.010352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.010352 (E_RNA) where: Base-Base interactions energy: -495.351 where: short stacking energy: -238.161 Base-Backbone interact. energy: -0.018 local terms energy: -246.641425 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -73.918 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: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -675.257919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.257919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.257919 (E_RNA) where: Base-Base interactions energy: -454.349 where: short stacking energy: -194.914 Base-Backbone interact. energy: -2.177 local terms energy: -218.732291 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -57.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -676.617811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.617811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.617811 (E_RNA) where: Base-Base interactions energy: -446.033 where: short stacking energy: -187.954 Base-Backbone interact. energy: -0.443 local terms energy: -230.141703 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -58.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -548.978753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.978753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.978753 (E_RNA) where: Base-Base interactions energy: -347.425 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.685 local terms energy: -200.868494 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -486.775504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.775504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.775504 (E_RNA) where: Base-Base interactions energy: -299.411 where: short stacking energy: -147.630 Base-Backbone interact. energy: -0.920 local terms energy: -186.444478 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -425.535006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.535006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.535006 (E_RNA) where: Base-Base interactions energy: -252.973 where: short stacking energy: -141.492 Base-Backbone interact. energy: -1.508 local terms energy: -171.054403 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -376.018696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.018696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.018696 (E_RNA) where: Base-Base interactions energy: -214.058 where: short stacking energy: -131.274 Base-Backbone interact. energy: -0.041 local terms energy: -161.920208 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -28.321 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: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -226.711988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.711988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.711988 (E_RNA) where: Base-Base interactions energy: -88.656 where: short stacking energy: -68.560 Base-Backbone interact. energy: 0.958 local terms energy: -139.013249 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -29.350 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: 73 Temperature: 1.350000 Total energy: -233.440467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.440467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.440467 (E_RNA) where: Base-Base interactions energy: -108.173 where: short stacking energy: -74.306 Base-Backbone interact. energy: 0.254 local terms energy: -125.521532 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: 3.714 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: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -721.145331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.145331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.145331 (E_RNA) where: Base-Base interactions energy: -499.284 where: short stacking energy: -207.375 Base-Backbone interact. energy: -1.268 local terms energy: -220.593849 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -738.882417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.882417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.882417 (E_RNA) where: Base-Base interactions energy: -510.676 where: short stacking energy: -230.049 Base-Backbone interact. energy: -0.746 local terms energy: -227.460680 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -64.104 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: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -724.500102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.500102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.500102 (E_RNA) where: Base-Base interactions energy: -508.947 where: short stacking energy: -220.353 Base-Backbone interact. energy: -1.522 local terms energy: -214.031481 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -62.238 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: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -652.698233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.698233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.698233 (E_RNA) where: Base-Base interactions energy: -449.950 where: short stacking energy: -170.177 Base-Backbone interact. energy: -0.087 local terms energy: -202.661198 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -568.082276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.082276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.082276 (E_RNA) where: Base-Base interactions energy: -369.680 where: short stacking energy: -178.005 Base-Backbone interact. energy: -0.437 local terms energy: -197.965463 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -50.220 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: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -497.386764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.386764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.386764 (E_RNA) where: Base-Base interactions energy: -314.527 where: short stacking energy: -157.740 Base-Backbone interact. energy: 0.756 local terms energy: -183.615863 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -29.996 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: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -420.119868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.119868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.119868 (E_RNA) where: Base-Base interactions energy: -244.473 where: short stacking energy: -132.475 Base-Backbone interact. energy: -1.143 local terms energy: -174.503856 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -416.849746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.849746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.849746 (E_RNA) where: Base-Base interactions energy: -235.147 where: short stacking energy: -127.319 Base-Backbone interact. energy: -0.970 local terms energy: -180.732609 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -21.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -231.114940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.114940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.114940 (E_RNA) where: Base-Base interactions energy: -91.326 where: short stacking energy: -88.846 Base-Backbone interact. energy: 1.172 local terms energy: -140.961101 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -10.399 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: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -206.307582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.307582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.307582 (E_RNA) where: Base-Base interactions energy: -61.316 where: short stacking energy: -56.534 Base-Backbone interact. energy: -0.409 local terms energy: -144.582246 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -5.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -734.663119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.663119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.663119 (E_RNA) where: Base-Base interactions energy: -501.860 where: short stacking energy: -196.283 Base-Backbone interact. energy: -0.998 local terms energy: -231.805526 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -56.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -729.288598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.288598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.288598 (E_RNA) where: Base-Base interactions energy: -492.614 where: short stacking energy: -209.335 Base-Backbone interact. energy: -0.821 local terms energy: -235.852741 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -60.661 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: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -723.273876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.273876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.273876 (E_RNA) where: Base-Base interactions energy: -482.629 where: short stacking energy: -215.990 Base-Backbone interact. energy: -0.371 local terms energy: -240.273633 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -69.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -674.708554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.708554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.708554 (E_RNA) where: Base-Base interactions energy: -464.753 where: short stacking energy: -198.683 Base-Backbone interact. energy: -0.698 local terms energy: -209.257983 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -603.951718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.951718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.951718 (E_RNA) where: Base-Base interactions energy: -401.683 where: short stacking energy: -169.869 Base-Backbone interact. energy: -1.699 local terms energy: -200.569966 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -517.022285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.022285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.022285 (E_RNA) where: Base-Base interactions energy: -320.363 where: short stacking energy: -164.532 Base-Backbone interact. energy: -1.346 local terms energy: -195.312995 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -42.696 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: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -363.082915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.082915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.082915 (E_RNA) where: Base-Base interactions energy: -195.539 where: short stacking energy: -109.675 Base-Backbone interact. energy: -0.680 local terms energy: -166.863783 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -449.719424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.719424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.719424 (E_RNA) where: Base-Base interactions energy: -263.249 where: short stacking energy: -132.406 Base-Backbone interact. energy: -2.114 local terms energy: -184.356594 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -221.023103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.023103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.023103 (E_RNA) where: Base-Base interactions energy: -89.990 where: short stacking energy: -89.349 Base-Backbone interact. energy: -1.007 local terms energy: -130.026768 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -6.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -201.783710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.783710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.783710 (E_RNA) where: Base-Base interactions energy: -80.226 where: short stacking energy: -63.177 Base-Backbone interact. energy: -0.434 local terms energy: -121.122925 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: 0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -733.398327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.398327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.398327 (E_RNA) where: Base-Base interactions energy: -505.541 where: short stacking energy: -205.954 Base-Backbone interact. energy: -2.681 local terms energy: -225.176033 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -59.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -739.902981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.902981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.902981 (E_RNA) where: Base-Base interactions energy: -498.739 where: short stacking energy: -214.302 Base-Backbone interact. energy: -0.415 local terms energy: -240.748800 where: bonds (distance) C4'-P energy: -52.412 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -61.384 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: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -701.969128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.969128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.969128 (E_RNA) where: Base-Base interactions energy: -477.622 where: short stacking energy: -204.209 Base-Backbone interact. energy: -2.105 local terms energy: -222.241542 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -69.844 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: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -690.518842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.518842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.518842 (E_RNA) where: Base-Base interactions energy: -469.806 where: short stacking energy: -211.734 Base-Backbone interact. energy: -1.255 local terms energy: -219.457744 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -57.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -612.142532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.142532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.142532 (E_RNA) where: Base-Base interactions energy: -409.474 where: short stacking energy: -193.834 Base-Backbone interact. energy: -1.085 local terms energy: -201.583884 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -58.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -524.604772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.604772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.604772 (E_RNA) where: Base-Base interactions energy: -329.844 where: short stacking energy: -156.265 Base-Backbone interact. energy: -1.624 local terms energy: -193.137574 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -458.531032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.531032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.531032 (E_RNA) where: Base-Base interactions energy: -284.634 where: short stacking energy: -151.010 Base-Backbone interact. energy: -1.299 local terms energy: -172.598163 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -29.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -349.554695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.554695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.554695 (E_RNA) where: Base-Base interactions energy: -186.281 where: short stacking energy: -127.750 Base-Backbone interact. energy: -0.152 local terms energy: -163.122091 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -26.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -221.703324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.703324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.703324 (E_RNA) where: Base-Base interactions energy: -84.510 where: short stacking energy: -78.251 Base-Backbone interact. energy: -1.621 local terms energy: -135.572448 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -196.676512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.676512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.676512 (E_RNA) where: Base-Base interactions energy: -62.075 where: short stacking energy: -53.990 Base-Backbone interact. energy: 0.191 local terms energy: -134.792768 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: 4.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -752.691301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.691301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.691301 (E_RNA) where: Base-Base interactions energy: -515.423 where: short stacking energy: -216.908 Base-Backbone interact. energy: -2.830 local terms energy: -234.438269 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -57.948 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: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -730.845571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.845571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.845571 (E_RNA) where: Base-Base interactions energy: -487.493 where: short stacking energy: -210.781 Base-Backbone interact. energy: -0.299 local terms energy: -243.053641 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -63.344 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: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -676.086505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.086505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.086505 (E_RNA) where: Base-Base interactions energy: -448.560 where: short stacking energy: -196.689 Base-Backbone interact. energy: -1.534 local terms energy: -225.992598 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -60.501 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: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -672.764940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.764940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.764940 (E_RNA) where: Base-Base interactions energy: -466.935 where: short stacking energy: -201.380 Base-Backbone interact. energy: -0.182 local terms energy: -205.648699 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -62.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -610.503978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.503978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.503978 (E_RNA) where: Base-Base interactions energy: -394.652 where: short stacking energy: -195.377 Base-Backbone interact. energy: -2.165 local terms energy: -213.686593 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -52.551 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: 77 Temperature: 1.150000 Total energy: -499.996049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.996049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.996049 (E_RNA) where: Base-Base interactions energy: -313.280 where: short stacking energy: -140.566 Base-Backbone interact. energy: 0.045 local terms energy: -186.760515 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -29.492 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: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -462.518572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.518572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.518572 (E_RNA) where: Base-Base interactions energy: -287.501 where: short stacking energy: -145.753 Base-Backbone interact. energy: 0.627 local terms energy: -175.644366 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -336.253517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.253517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.253517 (E_RNA) where: Base-Base interactions energy: -174.142 where: short stacking energy: -107.650 Base-Backbone interact. energy: -0.908 local terms energy: -161.203379 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -24.392 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: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -216.188770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.188770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.188770 (E_RNA) where: Base-Base interactions energy: -80.342 where: short stacking energy: -78.153 Base-Backbone interact. energy: 2.111 local terms energy: -137.957593 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -200.996022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.996022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.996022 (E_RNA) where: Base-Base interactions energy: -66.312 where: short stacking energy: -41.534 Base-Backbone interact. energy: -2.052 local terms energy: -132.632886 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -755.451409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.451409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.451409 (E_RNA) where: Base-Base interactions energy: -504.258 where: short stacking energy: -228.197 Base-Backbone interact. energy: -1.720 local terms energy: -249.472989 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -68.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -728.948296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.948296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.948296 (E_RNA) where: Base-Base interactions energy: -499.173 where: short stacking energy: -196.635 Base-Backbone interact. energy: -1.996 local terms energy: -227.778724 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -54.701 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -53.608 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: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -671.396838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.396838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.396838 (E_RNA) where: Base-Base interactions energy: -439.819 where: short stacking energy: -198.795 Base-Backbone interact. energy: -0.765 local terms energy: -230.812527 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -59.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -648.085528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.085528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.085528 (E_RNA) where: Base-Base interactions energy: -437.261 where: short stacking energy: -186.832 Base-Backbone interact. energy: -0.302 local terms energy: -210.523122 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -56.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -593.155636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.155636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.155636 (E_RNA) where: Base-Base interactions energy: -386.591 where: short stacking energy: -175.275 Base-Backbone interact. energy: -0.733 local terms energy: -205.831640 where: bonds (distance) C4'-P energy: -53.184 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -507.449561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.449561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.449561 (E_RNA) where: Base-Base interactions energy: -323.674 where: short stacking energy: -159.187 Base-Backbone interact. energy: -1.737 local terms energy: -182.037896 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -451.510399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.510399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.510399 (E_RNA) where: Base-Base interactions energy: -287.465 where: short stacking energy: -148.321 Base-Backbone interact. energy: -0.727 local terms energy: -163.318335 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -25.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -312.082343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.082343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.082343 (E_RNA) where: Base-Base interactions energy: -158.630 where: short stacking energy: -85.498 Base-Backbone interact. energy: -0.377 local terms energy: -153.075857 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -0.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -231.972827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.972827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.972827 (E_RNA) where: Base-Base interactions energy: -106.070 where: short stacking energy: -65.181 Base-Backbone interact. energy: -1.272 local terms energy: -124.630820 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: 4.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -216.613667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.613667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.613667 (E_RNA) where: Base-Base interactions energy: -82.817 where: short stacking energy: -56.235 Base-Backbone interact. energy: -2.618 local terms energy: -131.178493 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: 0.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -752.887613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.887613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.887613 (E_RNA) where: Base-Base interactions energy: -519.020 where: short stacking energy: -227.155 Base-Backbone interact. energy: -1.512 local terms energy: -232.355503 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -74.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -733.030194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.030194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.030194 (E_RNA) where: Base-Base interactions energy: -492.271 where: short stacking energy: -222.556 Base-Backbone interact. energy: -1.088 local terms energy: -239.671304 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -63.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -689.066353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.066353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.066353 (E_RNA) where: Base-Base interactions energy: -470.976 where: short stacking energy: -200.089 Base-Backbone interact. energy: -0.700 local terms energy: -217.390312 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -52.837 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: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -674.339311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.339311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.339311 (E_RNA) where: Base-Base interactions energy: -452.277 where: short stacking energy: -185.219 Base-Backbone interact. energy: -2.133 local terms energy: -219.928669 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -58.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -584.072227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.072227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.072227 (E_RNA) where: Base-Base interactions energy: -395.385 where: short stacking energy: -162.917 Base-Backbone interact. energy: 0.112 local terms energy: -188.799054 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -39.756 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: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -474.126168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.126168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.126168 (E_RNA) where: Base-Base interactions energy: -287.381 where: short stacking energy: -138.057 Base-Backbone interact. energy: 4.341 local terms energy: -191.085520 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -52.346 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -26.742 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: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -494.644946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.644946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.644946 (E_RNA) where: Base-Base interactions energy: -299.045 where: short stacking energy: -160.328 Base-Backbone interact. energy: 0.055 local terms energy: -195.655011 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -310.865978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.865978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.865978 (E_RNA) where: Base-Base interactions energy: -158.115 where: short stacking energy: -91.407 Base-Backbone interact. energy: -2.400 local terms energy: -150.350798 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -9.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -254.004676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.004676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.004676 (E_RNA) where: Base-Base interactions energy: -115.737 where: short stacking energy: -74.528 Base-Backbone interact. energy: -0.705 local terms energy: -137.562884 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -200.547839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.547839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.547839 (E_RNA) where: Base-Base interactions energy: -56.969 where: short stacking energy: -50.224 Base-Backbone interact. energy: -0.564 local terms energy: -143.014797 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: 5.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -754.899888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.899888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.899888 (E_RNA) where: Base-Base interactions energy: -508.064 where: short stacking energy: -210.582 Base-Backbone interact. energy: -0.581 local terms energy: -246.254897 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -59.173 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -59.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -737.371940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.371940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.371940 (E_RNA) where: Base-Base interactions energy: -493.618 where: short stacking energy: -225.462 Base-Backbone interact. energy: -0.915 local terms energy: -242.839736 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -68.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -685.433869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.433869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.433869 (E_RNA) where: Base-Base interactions energy: -468.393 where: short stacking energy: -191.213 Base-Backbone interact. energy: -2.178 local terms energy: -214.862983 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -46.961 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -667.982451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.982451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.982451 (E_RNA) where: Base-Base interactions energy: -443.387 where: short stacking energy: -205.741 Base-Backbone interact. energy: 0.282 local terms energy: -224.878336 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -60.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -618.651905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.651905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.651905 (E_RNA) where: Base-Base interactions energy: -411.205 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.368 local terms energy: -207.079118 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -485.469754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.469754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.469754 (E_RNA) where: Base-Base interactions energy: -292.855 where: short stacking energy: -154.819 Base-Backbone interact. energy: 3.050 local terms energy: -195.664510 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -37.945 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: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -482.378687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.378687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.378687 (E_RNA) where: Base-Base interactions energy: -297.006 where: short stacking energy: -147.492 Base-Backbone interact. energy: 0.434 local terms energy: -185.806454 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -339.236471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.236471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.236471 (E_RNA) where: Base-Base interactions energy: -178.359 where: short stacking energy: -100.262 Base-Backbone interact. energy: -0.461 local terms energy: -160.417380 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -5.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -217.092491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.092491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.092491 (E_RNA) where: Base-Base interactions energy: -89.630 where: short stacking energy: -81.048 Base-Backbone interact. energy: -0.679 local terms energy: -126.783224 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -5.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -210.718308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.718308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.718308 (E_RNA) where: Base-Base interactions energy: -90.709 where: short stacking energy: -51.799 Base-Backbone interact. energy: 1.311 local terms energy: -121.320410 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: 5.484 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: 81 Temperature: 0.900000 Total energy: -738.743059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.743059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.743059 (E_RNA) where: Base-Base interactions energy: -499.971 where: short stacking energy: -216.894 Base-Backbone interact. energy: -1.823 local terms energy: -236.949755 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -59.661 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: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -683.386029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.386029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.386029 (E_RNA) where: Base-Base interactions energy: -455.790 where: short stacking energy: -182.389 Base-Backbone interact. energy: -1.425 local terms energy: -226.170979 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -708.900715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.900715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.900715 (E_RNA) where: Base-Base interactions energy: -491.624 where: short stacking energy: -222.623 Base-Backbone interact. energy: -0.860 local terms energy: -216.417040 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -63.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -636.846211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.846211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.846211 (E_RNA) where: Base-Base interactions energy: -418.594 where: short stacking energy: -179.282 Base-Backbone interact. energy: -1.171 local terms energy: -217.081566 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -49.675 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: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -624.918554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.918554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.918554 (E_RNA) where: Base-Base interactions energy: -426.756 where: short stacking energy: -178.372 Base-Backbone interact. energy: -0.846 local terms energy: -197.316177 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -36.051 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: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -499.794868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.794868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.794868 (E_RNA) where: Base-Base interactions energy: -313.219 where: short stacking energy: -151.323 Base-Backbone interact. energy: 0.063 local terms energy: -186.638334 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -474.169958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.169958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.169958 (E_RNA) where: Base-Base interactions energy: -299.650 where: short stacking energy: -132.983 Base-Backbone interact. energy: -1.281 local terms energy: -173.239635 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -30.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -326.528361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.528361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.528361 (E_RNA) where: Base-Base interactions energy: -171.000 where: short stacking energy: -89.108 Base-Backbone interact. energy: -0.106 local terms energy: -155.422142 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -18.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -230.425206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.425206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.425206 (E_RNA) where: Base-Base interactions energy: -95.798 where: short stacking energy: -84.221 Base-Backbone interact. energy: -1.008 local terms energy: -133.619487 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -19.313 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: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -202.459655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.459655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.459655 (E_RNA) where: Base-Base interactions energy: -72.682 where: short stacking energy: -50.589 Base-Backbone interact. energy: -0.690 local terms energy: -129.087520 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: 11.807 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: 82 Temperature: 0.900000 Total energy: -748.011926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.011926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.011926 (E_RNA) where: Base-Base interactions energy: -495.983 where: short stacking energy: -213.970 Base-Backbone interact. energy: -0.834 local terms energy: -251.195472 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -54.019 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -71.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -703.654652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.654652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.654652 (E_RNA) where: Base-Base interactions energy: -495.122 where: short stacking energy: -190.868 Base-Backbone interact. energy: -2.768 local terms energy: -205.764149 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -47.964 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: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -714.578652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.578652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.578652 (E_RNA) where: Base-Base interactions energy: -488.760 where: short stacking energy: -203.112 Base-Backbone interact. energy: -0.319 local terms energy: -225.499633 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -55.559 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -60.928 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: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -680.261497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.261497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.261497 (E_RNA) where: Base-Base interactions energy: -463.069 where: short stacking energy: -208.753 Base-Backbone interact. energy: -0.090 local terms energy: -217.102193 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -63.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -604.184693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.184693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.184693 (E_RNA) where: Base-Base interactions energy: -396.806 where: short stacking energy: -161.709 Base-Backbone interact. energy: 0.551 local terms energy: -207.930088 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -51.949 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -513.170232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.170232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.170232 (E_RNA) where: Base-Base interactions energy: -311.945 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.487 local terms energy: -200.738971 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -465.612502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.612502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.612502 (E_RNA) where: Base-Base interactions energy: -302.459 where: short stacking energy: -131.524 Base-Backbone interact. energy: -2.098 local terms energy: -161.056042 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -358.085640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.085640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.085640 (E_RNA) where: Base-Base interactions energy: -183.811 where: short stacking energy: -108.501 Base-Backbone interact. energy: 0.609 local terms energy: -174.883467 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -28.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -215.966450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.966450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.966450 (E_RNA) where: Base-Base interactions energy: -98.155 where: short stacking energy: -76.443 Base-Backbone interact. energy: 0.256 local terms energy: -118.067531 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -21.611 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: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -205.506157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.506157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.506157 (E_RNA) where: Base-Base interactions energy: -71.724 where: short stacking energy: -70.512 Base-Backbone interact. energy: -1.340 local terms energy: -132.441874 where: bonds (distance) C4'-P energy: -46.983 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: 2.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -752.454880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.454880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.454880 (E_RNA) where: Base-Base interactions energy: -517.609 where: short stacking energy: -223.659 Base-Backbone interact. energy: -0.073 local terms energy: -234.773311 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -59.688 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: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -711.808505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.808505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.808505 (E_RNA) where: Base-Base interactions energy: -483.764 where: short stacking energy: -221.165 Base-Backbone interact. energy: -0.875 local terms energy: -227.169763 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -57.628 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: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -693.214986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.214986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.214986 (E_RNA) where: Base-Base interactions energy: -464.842 where: short stacking energy: -205.544 Base-Backbone interact. energy: 0.027 local terms energy: -228.400255 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -51.013 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -55.434 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: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -669.486160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.486160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.486160 (E_RNA) where: Base-Base interactions energy: -449.901 where: short stacking energy: -206.619 Base-Backbone interact. energy: -1.892 local terms energy: -217.692651 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -67.348 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: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -589.120397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.120397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.120397 (E_RNA) where: Base-Base interactions energy: -388.012 where: short stacking energy: -173.574 Base-Backbone interact. energy: -2.378 local terms energy: -198.730024 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -482.816400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.816400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.816400 (E_RNA) where: Base-Base interactions energy: -298.360 where: short stacking energy: -150.269 Base-Backbone interact. energy: 0.209 local terms energy: -184.665437 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -28.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -512.532897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.532897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.532897 (E_RNA) where: Base-Base interactions energy: -313.225 where: short stacking energy: -152.299 Base-Backbone interact. energy: -0.420 local terms energy: -198.888430 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -44.728 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: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -323.010567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.010567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.010567 (E_RNA) where: Base-Base interactions energy: -179.566 where: short stacking energy: -85.214 Base-Backbone interact. energy: 1.478 local terms energy: -144.922542 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -234.604241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.604241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.604241 (E_RNA) where: Base-Base interactions energy: -89.061 where: short stacking energy: -58.909 Base-Backbone interact. energy: -1.034 local terms energy: -144.509687 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: 7.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -210.364605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.364605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.364605 (E_RNA) where: Base-Base interactions energy: -80.692 where: short stacking energy: -72.636 Base-Backbone interact. energy: 0.001 local terms energy: -129.673251 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -0.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -768.456476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.456476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.456476 (E_RNA) where: Base-Base interactions energy: -520.464 where: short stacking energy: -217.501 Base-Backbone interact. energy: -1.205 local terms energy: -246.787672 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -63.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -706.018077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.018077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.018077 (E_RNA) where: Base-Base interactions energy: -476.121 where: short stacking energy: -213.905 Base-Backbone interact. energy: -1.164 local terms energy: -228.733801 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -54.062 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -66.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -684.064764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.064764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.064764 (E_RNA) where: Base-Base interactions energy: -462.632 where: short stacking energy: -200.885 Base-Backbone interact. energy: -3.046 local terms energy: -218.386637 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -54.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -673.127728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.127728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.127728 (E_RNA) where: Base-Base interactions energy: -453.479 where: short stacking energy: -201.923 Base-Backbone interact. energy: -1.062 local terms energy: -218.587007 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -65.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -590.663420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.663420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.663420 (E_RNA) where: Base-Base interactions energy: -402.681 where: short stacking energy: -159.154 Base-Backbone interact. energy: -1.570 local terms energy: -186.411697 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -31.935 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: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -489.905660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.905660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.905660 (E_RNA) where: Base-Base interactions energy: -304.499 where: short stacking energy: -165.816 Base-Backbone interact. energy: -1.429 local terms energy: -183.977826 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -33.758 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: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -442.271804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.271804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.271804 (E_RNA) where: Base-Base interactions energy: -266.533 where: short stacking energy: -142.166 Base-Backbone interact. energy: -1.590 local terms energy: -174.149422 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -24.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -344.090601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.090601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.090601 (E_RNA) where: Base-Base interactions energy: -170.184 where: short stacking energy: -102.268 Base-Backbone interact. energy: -0.174 local terms energy: -173.732892 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -24.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -270.249076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.249076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.249076 (E_RNA) where: Base-Base interactions energy: -124.246 where: short stacking energy: -81.788 Base-Backbone interact. energy: -0.773 local terms energy: -145.230090 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -11.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -225.602330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.602330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.602330 (E_RNA) where: Base-Base interactions energy: -92.603 where: short stacking energy: -81.077 Base-Backbone interact. energy: 0.009 local terms energy: -133.008032 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -6.198 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: 85 Temperature: 0.900000 Total energy: -762.923420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.923420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.923420 (E_RNA) where: Base-Base interactions energy: -516.401 where: short stacking energy: -217.560 Base-Backbone interact. energy: -1.044 local terms energy: -245.477664 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -70.065 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: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -715.534013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.534013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.534013 (E_RNA) where: Base-Base interactions energy: -475.562 where: short stacking energy: -212.665 Base-Backbone interact. energy: -0.568 local terms energy: -239.404178 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -67.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -693.076952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.076952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.076952 (E_RNA) where: Base-Base interactions energy: -471.372 where: short stacking energy: -190.769 Base-Backbone interact. energy: -0.751 local terms energy: -220.953703 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -54.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -666.611636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.611636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.611636 (E_RNA) where: Base-Base interactions energy: -440.564 where: short stacking energy: -188.955 Base-Backbone interact. energy: -1.680 local terms energy: -224.368148 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -46.966 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -60.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -597.496159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.496159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.496159 (E_RNA) where: Base-Base interactions energy: -387.166 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.124 local terms energy: -210.206483 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -497.801430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.801430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.801430 (E_RNA) where: Base-Base interactions energy: -303.402 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.451 local terms energy: -193.947786 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -483.288229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.288229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.288229 (E_RNA) where: Base-Base interactions energy: -299.932 where: short stacking energy: -128.850 Base-Backbone interact. energy: -0.229 local terms energy: -183.126419 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -46.935 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -17.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -317.834083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.834083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.834083 (E_RNA) where: Base-Base interactions energy: -168.849 where: short stacking energy: -79.713 Base-Backbone interact. energy: -2.001 local terms energy: -146.983845 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -3.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -270.978568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.978568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.978568 (E_RNA) where: Base-Base interactions energy: -131.128 where: short stacking energy: -65.931 Base-Backbone interact. energy: -1.574 local terms energy: -138.276414 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -18.622 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: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -193.205204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.205204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.205204 (E_RNA) where: Base-Base interactions energy: -61.117 where: short stacking energy: -50.682 Base-Backbone interact. energy: -1.349 local terms energy: -130.739860 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: 7.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -775.488764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.488764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.488764 (E_RNA) where: Base-Base interactions energy: -510.019 where: short stacking energy: -222.434 Base-Backbone interact. energy: 0.001 local terms energy: -265.471069 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -72.246 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: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -721.565449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.565449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.565449 (E_RNA) where: Base-Base interactions energy: -477.896 where: short stacking energy: -219.420 Base-Backbone interact. energy: -0.391 local terms energy: -243.279203 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -62.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -692.581711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.581711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.581711 (E_RNA) where: Base-Base interactions energy: -488.823 where: short stacking energy: -198.501 Base-Backbone interact. energy: -1.703 local terms energy: -202.054873 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -656.975231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.975231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.975231 (E_RNA) where: Base-Base interactions energy: -438.061 where: short stacking energy: -186.676 Base-Backbone interact. energy: -1.830 local terms energy: -217.083507 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -55.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -625.690716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.690716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.690716 (E_RNA) where: Base-Base interactions energy: -436.530 where: short stacking energy: -183.556 Base-Backbone interact. energy: 0.043 local terms energy: -189.203296 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -41.103 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: 86 Temperature: 1.150000 Total energy: -498.490310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.490310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.490310 (E_RNA) where: Base-Base interactions energy: -306.015 where: short stacking energy: -150.886 Base-Backbone interact. energy: -0.277 local terms energy: -192.198938 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -29.147 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: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -488.301611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.301611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.301611 (E_RNA) where: Base-Base interactions energy: -326.268 where: short stacking energy: -140.904 Base-Backbone interact. energy: -1.291 local terms energy: -160.742098 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -30.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -350.751969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.751969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.751969 (E_RNA) where: Base-Base interactions energy: -189.181 where: short stacking energy: -115.847 Base-Backbone interact. energy: 0.148 local terms energy: -161.718909 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -23.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -223.186880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.186880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.186880 (E_RNA) where: Base-Base interactions energy: -90.586 where: short stacking energy: -74.100 Base-Backbone interact. energy: -1.825 local terms energy: -130.775337 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -18.865 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: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -263.322158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.322158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.322158 (E_RNA) where: Base-Base interactions energy: -126.804 where: short stacking energy: -70.247 Base-Backbone interact. energy: 0.056 local terms energy: -136.573640 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -5.142 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: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -759.832564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.832564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.832564 (E_RNA) where: Base-Base interactions energy: -508.937 where: short stacking energy: -224.931 Base-Backbone interact. energy: -0.802 local terms energy: -250.093499 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -73.324 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: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -731.689883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.689883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.689883 (E_RNA) where: Base-Base interactions energy: -490.792 where: short stacking energy: -207.467 Base-Backbone interact. energy: -0.534 local terms energy: -240.363832 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -64.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -703.620969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.620969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.620969 (E_RNA) where: Base-Base interactions energy: -484.571 where: short stacking energy: -208.408 Base-Backbone interact. energy: -0.536 local terms energy: -218.513643 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -646.383895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.383895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.383895 (E_RNA) where: Base-Base interactions energy: -436.519 where: short stacking energy: -177.788 Base-Backbone interact. energy: -0.613 local terms energy: -209.252529 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -619.595269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.595269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.595269 (E_RNA) where: Base-Base interactions energy: -410.584 where: short stacking energy: -172.034 Base-Backbone interact. energy: -1.535 local terms energy: -207.475972 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -504.348788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.348788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.348788 (E_RNA) where: Base-Base interactions energy: -314.211 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.572 local terms energy: -189.565796 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -491.294731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.294731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.294731 (E_RNA) where: Base-Base interactions energy: -311.727 where: short stacking energy: -142.643 Base-Backbone interact. energy: -1.255 local terms energy: -178.312000 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -345.138711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.138711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.138711 (E_RNA) where: Base-Base interactions energy: -191.462 where: short stacking energy: -106.723 Base-Backbone interact. energy: -0.061 local terms energy: -153.615496 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -9.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -227.612797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.612797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.612797 (E_RNA) where: Base-Base interactions energy: -96.019 where: short stacking energy: -62.784 Base-Backbone interact. energy: -1.458 local terms energy: -130.135680 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: 7.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -263.345030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.345030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.345030 (E_RNA) where: Base-Base interactions energy: -137.758 where: short stacking energy: -72.035 Base-Backbone interact. energy: 3.257 local terms energy: -128.844508 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -14.418 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: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -729.879947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.879947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.879947 (E_RNA) where: Base-Base interactions energy: -488.883 where: short stacking energy: -221.296 Base-Backbone interact. energy: 0.767 local terms energy: -241.764212 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -65.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -752.234328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.234328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.234328 (E_RNA) where: Base-Base interactions energy: -508.919 where: short stacking energy: -222.728 Base-Backbone interact. energy: -0.592 local terms energy: -242.723798 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -54.579 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -61.282 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: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -691.842612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.842612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.842612 (E_RNA) where: Base-Base interactions energy: -472.875 where: short stacking energy: -203.586 Base-Backbone interact. energy: -2.995 local terms energy: -215.972475 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -57.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -663.331581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.331581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.331581 (E_RNA) where: Base-Base interactions energy: -432.443 where: short stacking energy: -179.833 Base-Backbone interact. energy: -1.807 local terms energy: -229.081959 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -49.138 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -60.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -641.996590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.996590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.996590 (E_RNA) where: Base-Base interactions energy: -441.033 where: short stacking energy: -183.927 Base-Backbone interact. energy: -0.902 local terms energy: -200.061601 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -500.605448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.605448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.605448 (E_RNA) where: Base-Base interactions energy: -312.217 where: short stacking energy: -154.833 Base-Backbone interact. energy: 2.780 local terms energy: -191.168525 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -45.489 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: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -503.174208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.174208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.174208 (E_RNA) where: Base-Base interactions energy: -311.801 where: short stacking energy: -152.802 Base-Backbone interact. energy: -0.605 local terms energy: -190.768202 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -359.532207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.532207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.532207 (E_RNA) where: Base-Base interactions energy: -191.136 where: short stacking energy: -122.437 Base-Backbone interact. energy: -0.899 local terms energy: -167.496605 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -31.177 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: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -289.057056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.057056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.057056 (E_RNA) where: Base-Base interactions energy: -146.936 where: short stacking energy: -93.348 Base-Backbone interact. energy: 1.096 local terms energy: -143.216814 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -12.306 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: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -213.371136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.371136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.371136 (E_RNA) where: Base-Base interactions energy: -79.332 where: short stacking energy: -74.706 Base-Backbone interact. energy: 5.409 local terms energy: -139.447792 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -24.440 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: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -740.538952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.538952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.538952 (E_RNA) where: Base-Base interactions energy: -493.435 where: short stacking energy: -225.900 Base-Backbone interact. energy: -2.252 local terms energy: -244.852484 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -63.083 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: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -727.064272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.064272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.064272 (E_RNA) where: Base-Base interactions energy: -497.913 where: short stacking energy: -226.462 Base-Backbone interact. energy: 0.516 local terms energy: -229.667043 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -67.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -688.839463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.839463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.839463 (E_RNA) where: Base-Base interactions energy: -481.154 where: short stacking energy: -198.050 Base-Backbone interact. energy: -3.478 local terms energy: -204.207175 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -691.212250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.212250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.212250 (E_RNA) where: Base-Base interactions energy: -463.692 where: short stacking energy: -200.906 Base-Backbone interact. energy: -0.463 local terms energy: -227.057172 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -62.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -634.203612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.203612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.203612 (E_RNA) where: Base-Base interactions energy: -423.539 where: short stacking energy: -188.565 Base-Backbone interact. energy: -0.280 local terms energy: -210.384254 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -497.145203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.145203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.145203 (E_RNA) where: Base-Base interactions energy: -309.166 where: short stacking energy: -148.258 Base-Backbone interact. energy: 0.157 local terms energy: -188.136328 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -465.099217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.099217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.099217 (E_RNA) where: Base-Base interactions energy: -292.400 where: short stacking energy: -146.806 Base-Backbone interact. energy: -0.793 local terms energy: -171.906902 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -374.422994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.422994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.422994 (E_RNA) where: Base-Base interactions energy: -203.749 where: short stacking energy: -122.547 Base-Backbone interact. energy: -0.776 local terms energy: -169.897643 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -31.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -289.259708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.259708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.259708 (E_RNA) where: Base-Base interactions energy: -139.018 where: short stacking energy: -86.217 Base-Backbone interact. energy: -1.138 local terms energy: -149.103429 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -4.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -219.806519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.806519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.806519 (E_RNA) where: Base-Base interactions energy: -77.024 where: short stacking energy: -59.281 Base-Backbone interact. energy: 0.195 local terms energy: -142.978010 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -3.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -738.289480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.289480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.289480 (E_RNA) where: Base-Base interactions energy: -491.564 where: short stacking energy: -213.502 Base-Backbone interact. energy: -0.181 local terms energy: -246.544373 where: bonds (distance) C4'-P energy: -50.421 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -63.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -744.684446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.684446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.684446 (E_RNA) where: Base-Base interactions energy: -498.789 where: short stacking energy: -212.648 Base-Backbone interact. energy: -1.448 local terms energy: -244.447385 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -65.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -706.818490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.818490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.818490 (E_RNA) where: Base-Base interactions energy: -484.164 where: short stacking energy: -194.335 Base-Backbone interact. energy: -1.554 local terms energy: -221.100228 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -48.905 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: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -663.987119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.987119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.987119 (E_RNA) where: Base-Base interactions energy: -443.880 where: short stacking energy: -189.545 Base-Backbone interact. energy: -1.968 local terms energy: -218.139443 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -55.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -662.591469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.591469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.591469 (E_RNA) where: Base-Base interactions energy: -451.605 where: short stacking energy: -178.878 Base-Backbone interact. energy: -1.157 local terms energy: -209.829466 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -44.713 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: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -510.652109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.652109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.652109 (E_RNA) where: Base-Base interactions energy: -314.305 where: short stacking energy: -160.210 Base-Backbone interact. energy: 0.564 local terms energy: -196.911648 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -38.689 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: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -483.302624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.302624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.302624 (E_RNA) where: Base-Base interactions energy: -307.572 where: short stacking energy: -149.378 Base-Backbone interact. energy: -1.053 local terms energy: -174.677180 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -31.494 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: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -332.049752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.049752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.049752 (E_RNA) where: Base-Base interactions energy: -179.992 where: short stacking energy: -116.449 Base-Backbone interact. energy: -1.055 local terms energy: -151.003012 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -15.837 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: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -272.919597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.919597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.919597 (E_RNA) where: Base-Base interactions energy: -148.348 where: short stacking energy: -76.998 Base-Backbone interact. energy: -0.405 local terms energy: -124.166426 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -10.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -226.842400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.842400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.842400 (E_RNA) where: Base-Base interactions energy: -84.723 where: short stacking energy: -71.457 Base-Backbone interact. energy: -0.436 local terms energy: -141.683936 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: 3.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -751.952673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.952673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.952673 (E_RNA) where: Base-Base interactions energy: -504.744 where: short stacking energy: -228.916 Base-Backbone interact. energy: 0.091 local terms energy: -247.299946 where: bonds (distance) C4'-P energy: -48.876 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -70.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -726.275661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.275661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.275661 (E_RNA) where: Base-Base interactions energy: -481.349 where: short stacking energy: -209.112 Base-Backbone interact. energy: -1.662 local terms energy: -243.265500 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -65.078 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: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -702.674798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.674798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.674798 (E_RNA) where: Base-Base interactions energy: -479.820 where: short stacking energy: -196.308 Base-Backbone interact. energy: -2.782 local terms energy: -220.072834 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -675.293568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.293568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.293568 (E_RNA) where: Base-Base interactions energy: -452.726 where: short stacking energy: -200.717 Base-Backbone interact. energy: -1.268 local terms energy: -221.299475 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -46.935 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -54.571 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: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -666.137428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.137428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.137428 (E_RNA) where: Base-Base interactions energy: -443.670 where: short stacking energy: -187.436 Base-Backbone interact. energy: -1.734 local terms energy: -220.732928 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -66.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -533.637427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.637427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.637427 (E_RNA) where: Base-Base interactions energy: -333.844 where: short stacking energy: -146.675 Base-Backbone interact. energy: -2.502 local terms energy: -197.291318 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -485.402064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.402064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.402064 (E_RNA) where: Base-Base interactions energy: -298.641 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.727 local terms energy: -186.033850 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -332.504367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.504367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.504367 (E_RNA) where: Base-Base interactions energy: -196.783 where: short stacking energy: -91.049 Base-Backbone interact. energy: -0.532 local terms energy: -135.189750 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -9.844 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: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -320.230764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.230764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.230764 (E_RNA) where: Base-Base interactions energy: -165.620 where: short stacking energy: -91.354 Base-Backbone interact. energy: -1.608 local terms energy: -153.002531 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -11.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -201.346186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.346186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.346186 (E_RNA) where: Base-Base interactions energy: -81.979 where: short stacking energy: -59.527 Base-Backbone interact. energy: -0.631 local terms energy: -118.735713 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: 4.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -756.346654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.346654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.346654 (E_RNA) where: Base-Base interactions energy: -509.418 where: short stacking energy: -224.083 Base-Backbone interact. energy: -0.478 local terms energy: -246.450469 where: bonds (distance) C4'-P energy: -48.806 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -53.471 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -63.732 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: 92 Temperature: 0.950000 Total energy: -734.378191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.378191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.378191 (E_RNA) where: Base-Base interactions energy: -496.106 where: short stacking energy: -219.889 Base-Backbone interact. energy: -0.597 local terms energy: -237.674881 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -64.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -709.363079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.363079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.363079 (E_RNA) where: Base-Base interactions energy: -489.543 where: short stacking energy: -192.839 Base-Backbone interact. energy: -2.408 local terms energy: -217.411908 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -654.861885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.861885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.861885 (E_RNA) where: Base-Base interactions energy: -438.333 where: short stacking energy: -197.057 Base-Backbone interact. energy: 0.338 local terms energy: -216.866535 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -48.049 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -54.468 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: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -646.958343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.958343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.958343 (E_RNA) where: Base-Base interactions energy: -433.594 where: short stacking energy: -199.777 Base-Backbone interact. energy: -0.631 local terms energy: -212.732898 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -64.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -530.372059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.372059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.372059 (E_RNA) where: Base-Base interactions energy: -319.097 where: short stacking energy: -162.681 Base-Backbone interact. energy: 0.769 local terms energy: -212.043399 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -444.895058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.895058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.895058 (E_RNA) where: Base-Base interactions energy: -266.295 where: short stacking energy: -135.740 Base-Backbone interact. energy: 1.177 local terms energy: -179.776525 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -351.596898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.596898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.596898 (E_RNA) where: Base-Base interactions energy: -201.581 where: short stacking energy: -115.973 Base-Backbone interact. energy: -0.679 local terms energy: -149.337715 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -311.128108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.128108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.128108 (E_RNA) where: Base-Base interactions energy: -151.302 where: short stacking energy: -81.942 Base-Backbone interact. energy: 0.704 local terms energy: -160.530591 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -12.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -208.573884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.573884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.573884 (E_RNA) where: Base-Base interactions energy: -65.826 where: short stacking energy: -59.453 Base-Backbone interact. energy: 4.107 local terms energy: -146.854843 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: 2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -745.009022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.009022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.009022 (E_RNA) where: Base-Base interactions energy: -507.065 where: short stacking energy: -222.073 Base-Backbone interact. energy: -1.900 local terms energy: -236.043501 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -65.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -732.913279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.913279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.913279 (E_RNA) where: Base-Base interactions energy: -509.987 where: short stacking energy: -236.420 Base-Backbone interact. energy: -0.979 local terms energy: -221.947450 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -63.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -679.775375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.775375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.775375 (E_RNA) where: Base-Base interactions energy: -468.676 where: short stacking energy: -188.984 Base-Backbone interact. energy: -2.204 local terms energy: -208.896017 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -689.845561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.845561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.845561 (E_RNA) where: Base-Base interactions energy: -445.368 where: short stacking energy: -195.320 Base-Backbone interact. energy: -2.126 local terms energy: -242.351127 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -63.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -656.802875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.802875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.802875 (E_RNA) where: Base-Base interactions energy: -432.507 where: short stacking energy: -197.880 Base-Backbone interact. energy: 1.802 local terms energy: -226.098264 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -57.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -519.157181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.157181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.157181 (E_RNA) where: Base-Base interactions energy: -313.079 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.201 local terms energy: -205.877112 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -455.086737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.086737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.086737 (E_RNA) where: Base-Base interactions energy: -279.869 where: short stacking energy: -132.758 Base-Backbone interact. energy: 0.687 local terms energy: -175.904880 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -341.531400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.531400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.531400 (E_RNA) where: Base-Base interactions energy: -191.778 where: short stacking energy: -103.014 Base-Backbone interact. energy: 0.737 local terms energy: -150.490500 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -27.017 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: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -317.228007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.228007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.228007 (E_RNA) where: Base-Base interactions energy: -157.820 where: short stacking energy: -110.997 Base-Backbone interact. energy: 0.792 local terms energy: -160.200476 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -21.184 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: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -200.526271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.526271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.526271 (E_RNA) where: Base-Base interactions energy: -80.228 where: short stacking energy: -72.976 Base-Backbone interact. energy: 0.918 local terms energy: -121.216251 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: 1.738 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: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -749.638672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.638672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.638672 (E_RNA) where: Base-Base interactions energy: -503.529 where: short stacking energy: -219.708 Base-Backbone interact. energy: -2.285 local terms energy: -243.824906 where: bonds (distance) C4'-P energy: -50.491 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -56.326 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -62.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -720.254524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.254524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.254524 (E_RNA) where: Base-Base interactions energy: -501.948 where: short stacking energy: -213.317 Base-Backbone interact. energy: -0.557 local terms energy: -217.749151 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -62.621 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: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -699.210618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.210618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.210618 (E_RNA) where: Base-Base interactions energy: -466.074 where: short stacking energy: -201.130 Base-Backbone interact. energy: -2.331 local terms energy: -230.805038 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -63.778 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: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -686.422829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.422829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.422829 (E_RNA) where: Base-Base interactions energy: -471.314 where: short stacking energy: -200.185 Base-Backbone interact. energy: -1.598 local terms energy: -213.510750 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -57.485 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: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -624.344361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.344361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.344361 (E_RNA) where: Base-Base interactions energy: -412.399 where: short stacking energy: -178.805 Base-Backbone interact. energy: 1.161 local terms energy: -213.106561 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -49.059 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: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -543.733449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.733449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.733449 (E_RNA) where: Base-Base interactions energy: -353.233 where: short stacking energy: -143.725 Base-Backbone interact. energy: 0.824 local terms energy: -191.324748 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -461.189963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.189963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.189963 (E_RNA) where: Base-Base interactions energy: -304.364 where: short stacking energy: -139.688 Base-Backbone interact. energy: -0.707 local terms energy: -156.119044 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -20.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -374.767100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.767100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.767100 (E_RNA) where: Base-Base interactions energy: -215.583 where: short stacking energy: -93.587 Base-Backbone interact. energy: -2.433 local terms energy: -156.751051 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -5.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -328.022770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.022770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.022770 (E_RNA) where: Base-Base interactions energy: -172.063 where: short stacking energy: -99.362 Base-Backbone interact. energy: -1.705 local terms energy: -154.254345 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -21.115 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: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -207.330234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.330234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.330234 (E_RNA) where: Base-Base interactions energy: -68.993 where: short stacking energy: -50.298 Base-Backbone interact. energy: 0.758 local terms energy: -139.095211 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: 2.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -728.153585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.153585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.153585 (E_RNA) where: Base-Base interactions energy: -500.521 where: short stacking energy: -217.013 Base-Backbone interact. energy: -1.147 local terms energy: -226.486014 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -66.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -720.012324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.012324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.012324 (E_RNA) where: Base-Base interactions energy: -477.528 where: short stacking energy: -224.557 Base-Backbone interact. energy: -2.838 local terms energy: -239.646134 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -69.205 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: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -709.417204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.417204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.417204 (E_RNA) where: Base-Base interactions energy: -476.878 where: short stacking energy: -206.365 Base-Backbone interact. energy: -1.366 local terms energy: -231.173024 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -65.415 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: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -661.388248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.388248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.388248 (E_RNA) where: Base-Base interactions energy: -454.303 where: short stacking energy: -177.283 Base-Backbone interact. energy: -0.087 local terms energy: -206.998506 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -46.881 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: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -650.955521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.955521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.955521 (E_RNA) where: Base-Base interactions energy: -451.247 where: short stacking energy: -179.815 Base-Backbone interact. energy: -2.410 local terms energy: -197.298688 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -534.082485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.082485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.082485 (E_RNA) where: Base-Base interactions energy: -358.291 where: short stacking energy: -163.189 Base-Backbone interact. energy: 0.503 local terms energy: -176.294887 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -35.180 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: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -489.958992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.958992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.958992 (E_RNA) where: Base-Base interactions energy: -313.191 where: short stacking energy: -143.288 Base-Backbone interact. energy: -1.693 local terms energy: -175.075533 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -37.483 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: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -382.706274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.706274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.706274 (E_RNA) where: Base-Base interactions energy: -234.540 where: short stacking energy: -100.954 Base-Backbone interact. energy: -2.083 local terms energy: -146.082315 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -13.322 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: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -304.169727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.169727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.169727 (E_RNA) where: Base-Base interactions energy: -143.520 where: short stacking energy: -83.699 Base-Backbone interact. energy: 0.117 local terms energy: -160.766894 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -14.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -215.802751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.802751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.802751 (E_RNA) where: Base-Base interactions energy: -88.381 where: short stacking energy: -71.660 Base-Backbone interact. energy: -0.572 local terms energy: -126.849710 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -8.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -730.335366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.335366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.335366 (E_RNA) where: Base-Base interactions energy: -496.953 where: short stacking energy: -216.686 Base-Backbone interact. energy: -0.637 local terms energy: -232.745293 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -68.511 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: 96 Temperature: 0.950000 Total energy: -735.674287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.674287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.674287 (E_RNA) where: Base-Base interactions energy: -501.037 where: short stacking energy: -210.925 Base-Backbone interact. energy: -1.766 local terms energy: -232.871856 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -61.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -694.878561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.878561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.878561 (E_RNA) where: Base-Base interactions energy: -472.178 where: short stacking energy: -192.394 Base-Backbone interact. energy: -0.995 local terms energy: -221.705706 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -55.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -665.071668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.071668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.071668 (E_RNA) where: Base-Base interactions energy: -443.578 where: short stacking energy: -199.560 Base-Backbone interact. energy: 0.562 local terms energy: -222.055577 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -636.446783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.446783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.446783 (E_RNA) where: Base-Base interactions energy: -420.011 where: short stacking energy: -179.222 Base-Backbone interact. energy: -0.850 local terms energy: -215.585637 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -57.624 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: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -527.535708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.535708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.535708 (E_RNA) where: Base-Base interactions energy: -343.906 where: short stacking energy: -160.998 Base-Backbone interact. energy: -0.551 local terms energy: -183.079488 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -453.667983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.667983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.667983 (E_RNA) where: Base-Base interactions energy: -283.841 where: short stacking energy: -130.609 Base-Backbone interact. energy: -0.829 local terms energy: -168.998576 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -360.882184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.882184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.882184 (E_RNA) where: Base-Base interactions energy: -217.496 where: short stacking energy: -100.970 Base-Backbone interact. energy: -0.883 local terms energy: -142.503539 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: 0.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -303.013168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.013168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.013168 (E_RNA) where: Base-Base interactions energy: -158.588 where: short stacking energy: -94.044 Base-Backbone interact. energy: -1.995 local terms energy: -142.429773 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -224.523906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.523906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.523906 (E_RNA) where: Base-Base interactions energy: -92.481 where: short stacking energy: -85.457 Base-Backbone interact. energy: 1.295 local terms energy: -133.337342 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -8.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -730.140174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.140174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.140174 (E_RNA) where: Base-Base interactions energy: -500.204 where: short stacking energy: -215.457 Base-Backbone interact. energy: -1.203 local terms energy: -228.732736 where: bonds (distance) C4'-P energy: -49.570 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -61.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -734.611580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.611580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.611580 (E_RNA) where: Base-Base interactions energy: -497.551 where: short stacking energy: -202.762 Base-Backbone interact. energy: 0.894 local terms energy: -237.954010 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -67.092 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: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -706.980502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.980502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.980502 (E_RNA) where: Base-Base interactions energy: -484.982 where: short stacking energy: -207.296 Base-Backbone interact. energy: 3.215 local terms energy: -225.213982 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -57.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -665.116268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.116268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.116268 (E_RNA) where: Base-Base interactions energy: -457.205 where: short stacking energy: -228.215 Base-Backbone interact. energy: -0.725 local terms energy: -207.186064 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -63.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -635.883491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.883491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.883491 (E_RNA) where: Base-Base interactions energy: -427.066 where: short stacking energy: -186.586 Base-Backbone interact. energy: -2.014 local terms energy: -206.804168 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -578.054713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.054713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.054713 (E_RNA) where: Base-Base interactions energy: -375.998 where: short stacking energy: -174.170 Base-Backbone interact. energy: -1.797 local terms energy: -200.260149 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -48.982 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -464.108783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.108783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.108783 (E_RNA) where: Base-Base interactions energy: -288.372 where: short stacking energy: -146.301 Base-Backbone interact. energy: 0.568 local terms energy: -176.304508 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -306.890052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.890052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.890052 (E_RNA) where: Base-Base interactions energy: -157.251 where: short stacking energy: -89.501 Base-Backbone interact. energy: 0.352 local terms energy: -149.991158 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -228.341694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.341694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.341694 (E_RNA) where: Base-Base interactions energy: -100.609 where: short stacking energy: -72.400 Base-Backbone interact. energy: 1.705 local terms energy: -129.436988 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -19.974 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: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -211.955747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.955747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.955747 (E_RNA) where: Base-Base interactions energy: -90.093 where: short stacking energy: -79.327 Base-Backbone interact. energy: 0.963 local terms energy: -122.826112 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -1.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -748.593716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.593716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.593716 (E_RNA) where: Base-Base interactions energy: -511.585 where: short stacking energy: -216.638 Base-Backbone interact. energy: -1.524 local terms energy: -235.484992 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -70.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -726.121607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.121607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.121607 (E_RNA) where: Base-Base interactions energy: -480.290 where: short stacking energy: -208.193 Base-Backbone interact. energy: -2.178 local terms energy: -243.653687 where: bonds (distance) C4'-P energy: -48.093 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -67.601 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: 98 Temperature: 1.000000 Total energy: -673.298040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.298040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.298040 (E_RNA) where: Base-Base interactions energy: -454.601 where: short stacking energy: -196.507 Base-Backbone interact. energy: -0.992 local terms energy: -217.705595 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -57.258 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: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -659.546276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.546276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.546276 (E_RNA) where: Base-Base interactions energy: -440.275 where: short stacking energy: -195.011 Base-Backbone interact. energy: 0.101 local terms energy: -219.372031 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -61.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -629.135520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.135520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.135520 (E_RNA) where: Base-Base interactions energy: -412.395 where: short stacking energy: -171.690 Base-Backbone interact. energy: 0.816 local terms energy: -217.556198 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -525.078539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.078539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.078539 (E_RNA) where: Base-Base interactions energy: -345.580 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.714 local terms energy: -178.784850 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -455.080294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.080294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.080294 (E_RNA) where: Base-Base interactions energy: -287.386 where: short stacking energy: -131.831 Base-Backbone interact. energy: 2.228 local terms energy: -169.923128 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -329.786847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.786847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.786847 (E_RNA) where: Base-Base interactions energy: -157.062 where: short stacking energy: -98.333 Base-Backbone interact. energy: -0.608 local terms energy: -172.116979 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -37.821 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -26.516 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: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -220.160296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.160296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.160296 (E_RNA) where: Base-Base interactions energy: -89.716 where: short stacking energy: -56.538 Base-Backbone interact. energy: 0.162 local terms energy: -130.605766 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: 0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -197.372708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.372708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.372708 (E_RNA) where: Base-Base interactions energy: -65.983 where: short stacking energy: -53.535 Base-Backbone interact. energy: -2.075 local terms energy: -129.314790 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -0.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -750.736955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.736955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.736955 (E_RNA) where: Base-Base interactions energy: -502.476 where: short stacking energy: -216.715 Base-Backbone interact. energy: -1.135 local terms energy: -247.125594 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -68.581 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: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -725.062081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.062081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.062081 (E_RNA) where: Base-Base interactions energy: -497.312 where: short stacking energy: -204.042 Base-Backbone interact. energy: -0.615 local terms energy: -227.135487 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -53.090 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -64.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -673.293449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.293449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.293449 (E_RNA) where: Base-Base interactions energy: -434.484 where: short stacking energy: -191.069 Base-Backbone interact. energy: -0.598 local terms energy: -238.210841 where: bonds (distance) C4'-P energy: -50.095 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -54.632 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: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -675.725917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.725917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.725917 (E_RNA) where: Base-Base interactions energy: -451.571 where: short stacking energy: -203.401 Base-Backbone interact. energy: -0.135 local terms energy: -224.019613 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -59.198 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: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -634.222140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.222140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.222140 (E_RNA) where: Base-Base interactions energy: -428.213 where: short stacking energy: -180.542 Base-Backbone interact. energy: -1.868 local terms energy: -204.141547 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -477.757926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.757926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.757926 (E_RNA) where: Base-Base interactions energy: -293.624 where: short stacking energy: -155.673 Base-Backbone interact. energy: 0.754 local terms energy: -184.887673 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -28.177 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: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -501.403620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.403620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.403620 (E_RNA) where: Base-Base interactions energy: -341.702 where: short stacking energy: -164.593 Base-Backbone interact. energy: 0.220 local terms energy: -159.921434 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -32.024 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: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -296.009686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.009686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.009686 (E_RNA) where: Base-Base interactions energy: -147.837 where: short stacking energy: -94.327 Base-Backbone interact. energy: -0.634 local terms energy: -147.539255 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -4.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -242.812607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.812607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.812607 (E_RNA) where: Base-Base interactions energy: -104.986 where: short stacking energy: -102.018 Base-Backbone interact. energy: 1.366 local terms energy: -139.191916 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -13.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -201.381409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.381409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.381409 (E_RNA) where: Base-Base interactions energy: -72.897 where: short stacking energy: -43.830 Base-Backbone interact. energy: 0.912 local terms energy: -129.396478 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: 16.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -740.300671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.300671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.300671 (E_RNA) where: Base-Base interactions energy: -503.558 where: short stacking energy: -227.917 Base-Backbone interact. energy: -0.958 local terms energy: -235.784708 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -55.320 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -72.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -754.595619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.595619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.595619 (E_RNA) where: Base-Base interactions energy: -521.018 where: short stacking energy: -230.717 Base-Backbone interact. energy: -0.746 local terms energy: -232.831133 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -65.164 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: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -681.662992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.662992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.662992 (E_RNA) where: Base-Base interactions energy: -472.680 where: short stacking energy: -203.883 Base-Backbone interact. energy: -1.041 local terms energy: -207.941646 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -55.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -684.462766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.462766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.462766 (E_RNA) where: Base-Base interactions energy: -450.159 where: short stacking energy: -218.195 Base-Backbone interact. energy: -0.393 local terms energy: -233.911455 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -64.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -612.278889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.278889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.278889 (E_RNA) where: Base-Base interactions energy: -423.219 where: short stacking energy: -166.514 Base-Backbone interact. energy: -3.336 local terms energy: -185.724188 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -482.421637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.421637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.421637 (E_RNA) where: Base-Base interactions energy: -304.329 where: short stacking energy: -126.301 Base-Backbone interact. energy: -1.100 local terms energy: -176.992684 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -448.856195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.856195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.856195 (E_RNA) where: Base-Base interactions energy: -289.364 where: short stacking energy: -140.712 Base-Backbone interact. energy: 6.220 local terms energy: -165.712518 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -23.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -319.117119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.117119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.117119 (E_RNA) where: Base-Base interactions energy: -161.653 where: short stacking energy: -100.311 Base-Backbone interact. energy: -0.808 local terms energy: -156.656126 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -23.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -228.563066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.563066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.563066 (E_RNA) where: Base-Base interactions energy: -99.255 where: short stacking energy: -72.427 Base-Backbone interact. energy: 0.626 local terms energy: -129.934846 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -0.686 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: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -202.536615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.536615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.536615 (E_RNA) where: Base-Base interactions energy: -63.445 where: short stacking energy: -49.709 Base-Backbone interact. energy: -0.086 local terms energy: -139.005608 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: 7.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -756.886293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.886293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.886293 (E_RNA) where: Base-Base interactions energy: -516.232 where: short stacking energy: -209.310 Base-Backbone interact. energy: 0.046 local terms energy: -240.700343 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -63.409 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: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -754.079708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.079708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.079708 (E_RNA) where: Base-Base interactions energy: -516.966 where: short stacking energy: -229.544 Base-Backbone interact. energy: -1.842 local terms energy: -235.271501 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -69.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -701.456157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.456157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.456157 (E_RNA) where: Base-Base interactions energy: -462.098 where: short stacking energy: -186.531 Base-Backbone interact. energy: -2.990 local terms energy: -236.367561 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -56.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -691.883458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.883458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.883458 (E_RNA) where: Base-Base interactions energy: -467.747 where: short stacking energy: -199.717 Base-Backbone interact. energy: -0.340 local terms energy: -223.796217 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -61.416 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: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -591.356109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.356109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.356109 (E_RNA) where: Base-Base interactions energy: -394.894 where: short stacking energy: -171.586 Base-Backbone interact. energy: -2.147 local terms energy: -194.315017 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -501.393626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.393626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.393626 (E_RNA) where: Base-Base interactions energy: -327.370 where: short stacking energy: -154.333 Base-Backbone interact. energy: -1.698 local terms energy: -172.325672 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -33.112 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: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -487.009497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.009497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.009497 (E_RNA) where: Base-Base interactions energy: -302.990 where: short stacking energy: -160.398 Base-Backbone interact. energy: -0.382 local terms energy: -183.638037 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -348.682860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.682860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.682860 (E_RNA) where: Base-Base interactions energy: -175.910 where: short stacking energy: -108.743 Base-Backbone interact. energy: -0.812 local terms energy: -171.960649 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -19.034 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: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -244.758786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.758786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.758786 (E_RNA) where: Base-Base interactions energy: -118.979 where: short stacking energy: -77.578 Base-Backbone interact. energy: -0.916 local terms energy: -124.864449 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: 3.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -213.838367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.838367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.838367 (E_RNA) where: Base-Base interactions energy: -80.369 where: short stacking energy: -55.694 Base-Backbone interact. energy: 1.125 local terms energy: -134.593886 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -0.665 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: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -766.995061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.995061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.995061 (E_RNA) where: Base-Base interactions energy: -515.722 where: short stacking energy: -227.489 Base-Backbone interact. energy: -2.752 local terms energy: -248.521411 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -69.103 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: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -726.377034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.377034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.377034 (E_RNA) where: Base-Base interactions energy: -489.808 where: short stacking energy: -206.506 Base-Backbone interact. energy: -3.677 local terms energy: -232.891709 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -73.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -715.448522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.448522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.448522 (E_RNA) where: Base-Base interactions energy: -474.074 where: short stacking energy: -219.867 Base-Backbone interact. energy: 0.462 local terms energy: -241.836687 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -68.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -712.236025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.236025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.236025 (E_RNA) where: Base-Base interactions energy: -486.517 where: short stacking energy: -196.990 Base-Backbone interact. energy: -1.786 local terms energy: -223.932975 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -63.048 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: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -628.577578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.577578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.577578 (E_RNA) where: Base-Base interactions energy: -429.932 where: short stacking energy: -183.874 Base-Backbone interact. energy: -0.781 local terms energy: -197.864474 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -45.157 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: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -471.601055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.601055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.601055 (E_RNA) where: Base-Base interactions energy: -287.146 where: short stacking energy: -144.835 Base-Backbone interact. energy: 0.211 local terms energy: -184.666846 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -32.453 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: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -483.372487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.372487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.372487 (E_RNA) where: Base-Base interactions energy: -301.116 where: short stacking energy: -151.907 Base-Backbone interact. energy: 1.497 local terms energy: -183.754057 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -318.290642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.290642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.290642 (E_RNA) where: Base-Base interactions energy: -165.150 where: short stacking energy: -89.557 Base-Backbone interact. energy: -1.667 local terms energy: -151.473783 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -13.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -266.216595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.216595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.216595 (E_RNA) where: Base-Base interactions energy: -123.943 where: short stacking energy: -80.409 Base-Backbone interact. energy: 0.681 local terms energy: -142.954804 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -222.958615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.958615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.958615 (E_RNA) where: Base-Base interactions energy: -102.360 where: short stacking energy: -58.307 Base-Backbone interact. energy: -0.675 local terms energy: -119.923519 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -13.407 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: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -753.651438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.651438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.651438 (E_RNA) where: Base-Base interactions energy: -503.502 where: short stacking energy: -213.462 Base-Backbone interact. energy: -2.102 local terms energy: -248.046972 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -68.641 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: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -736.317214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.317214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.317214 (E_RNA) where: Base-Base interactions energy: -494.217 where: short stacking energy: -229.616 Base-Backbone interact. energy: -0.332 local terms energy: -241.768484 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -72.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -710.914757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.914757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.914757 (E_RNA) where: Base-Base interactions energy: -483.249 where: short stacking energy: -230.612 Base-Backbone interact. energy: -0.916 local terms energy: -226.749580 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -74.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -695.602036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.602036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.602036 (E_RNA) where: Base-Base interactions energy: -467.837 where: short stacking energy: -194.314 Base-Backbone interact. energy: -3.031 local terms energy: -224.733829 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -56.467 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: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -650.106510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.106510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.106510 (E_RNA) where: Base-Base interactions energy: -438.184 where: short stacking energy: -186.204 Base-Backbone interact. energy: -0.283 local terms energy: -211.639312 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -490.114651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.114651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.114651 (E_RNA) where: Base-Base interactions energy: -327.859 where: short stacking energy: -151.735 Base-Backbone interact. energy: 1.584 local terms energy: -163.839427 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -28.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -473.744322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.744322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.744322 (E_RNA) where: Base-Base interactions energy: -316.013 where: short stacking energy: -146.067 Base-Backbone interact. energy: 0.254 local terms energy: -157.985712 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -291.256733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.256733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.256733 (E_RNA) where: Base-Base interactions energy: -148.625 where: short stacking energy: -80.859 Base-Backbone interact. energy: 2.000 local terms energy: -144.631872 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -9.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -292.615790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.615790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.615790 (E_RNA) where: Base-Base interactions energy: -152.514 where: short stacking energy: -93.571 Base-Backbone interact. energy: -0.584 local terms energy: -139.517511 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -7.387 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: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -216.783310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.783310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.783310 (E_RNA) where: Base-Base interactions energy: -98.186 where: short stacking energy: -77.865 Base-Backbone interact. energy: 4.526 local terms energy: -123.123129 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -1.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -747.535458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.535458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.535458 (E_RNA) where: Base-Base interactions energy: -507.206 where: short stacking energy: -218.055 Base-Backbone interact. energy: -0.914 local terms energy: -239.415636 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -65.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -761.182457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.182457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.182457 (E_RNA) where: Base-Base interactions energy: -514.982 where: short stacking energy: -236.271 Base-Backbone interact. energy: -0.493 local terms energy: -245.707752 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -71.675 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: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -697.452625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.452625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.452625 (E_RNA) where: Base-Base interactions energy: -454.445 where: short stacking energy: -187.974 Base-Backbone interact. energy: -1.861 local terms energy: -241.146598 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -64.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -705.344650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.344650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.344650 (E_RNA) where: Base-Base interactions energy: -487.283 where: short stacking energy: -213.668 Base-Backbone interact. energy: -1.047 local terms energy: -217.015102 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -49.807 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -60.096 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: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -602.346640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.346640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.346640 (E_RNA) where: Base-Base interactions energy: -404.037 where: short stacking energy: -164.762 Base-Backbone interact. energy: -2.421 local terms energy: -195.887995 where: bonds (distance) C4'-P energy: -35.193 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -504.644074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.644074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.644074 (E_RNA) where: Base-Base interactions energy: -322.607 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.414 local terms energy: -181.623293 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -454.704949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.704949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.704949 (E_RNA) where: Base-Base interactions energy: -270.855 where: short stacking energy: -130.410 Base-Backbone interact. energy: 1.028 local terms energy: -184.877658 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -46.590 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -26.892 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: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -335.294252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.294252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.294252 (E_RNA) where: Base-Base interactions energy: -168.559 where: short stacking energy: -105.357 Base-Backbone interact. energy: -4.021 local terms energy: -162.714224 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -19.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -299.875434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.875434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.875434 (E_RNA) where: Base-Base interactions energy: -159.965 where: short stacking energy: -92.619 Base-Backbone interact. energy: -0.488 local terms energy: -139.422196 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -5.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -225.161044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.161044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.161044 (E_RNA) where: Base-Base interactions energy: -96.497 where: short stacking energy: -60.698 Base-Backbone interact. energy: 2.952 local terms energy: -131.616589 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -5.086 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: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -755.474340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.474340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.474340 (E_RNA) where: Base-Base interactions energy: -511.653 where: short stacking energy: -231.825 Base-Backbone interact. energy: -0.520 local terms energy: -243.302023 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -63.822 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: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -749.737852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.737852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.737852 (E_RNA) where: Base-Base interactions energy: -509.103 where: short stacking energy: -250.557 Base-Backbone interact. energy: 1.481 local terms energy: -242.115811 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -76.000 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: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -707.769149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.769149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.769149 (E_RNA) where: Base-Base interactions energy: -475.087 where: short stacking energy: -199.372 Base-Backbone interact. energy: 0.311 local terms energy: -232.992571 where: bonds (distance) C4'-P energy: -52.727 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -63.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -699.993739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.993739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.993739 (E_RNA) where: Base-Base interactions energy: -458.406 where: short stacking energy: -208.032 Base-Backbone interact. energy: -0.371 local terms energy: -241.216466 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -55.236 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -65.353 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: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -575.032041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.032041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.032041 (E_RNA) where: Base-Base interactions energy: -385.729 where: short stacking energy: -175.674 Base-Backbone interact. energy: 0.926 local terms energy: -190.228895 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -33.934 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: 105 Temperature: 1.150000 Total energy: -494.551699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.551699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.551699 (E_RNA) where: Base-Base interactions energy: -311.398 where: short stacking energy: -151.510 Base-Backbone interact. energy: 1.479 local terms energy: -184.632767 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -437.708111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.708111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.708111 (E_RNA) where: Base-Base interactions energy: -266.071 where: short stacking energy: -119.209 Base-Backbone interact. energy: -2.004 local terms energy: -169.633685 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -22.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -333.016291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.016291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.016291 (E_RNA) where: Base-Base interactions energy: -176.580 where: short stacking energy: -106.408 Base-Backbone interact. energy: 1.263 local terms energy: -157.698566 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -21.822 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: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -291.703792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.703792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.703792 (E_RNA) where: Base-Base interactions energy: -149.065 where: short stacking energy: -91.213 Base-Backbone interact. energy: -0.289 local terms energy: -142.349472 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -12.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -194.839600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.839600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.839600 (E_RNA) where: Base-Base interactions energy: -66.523 where: short stacking energy: -63.676 Base-Backbone interact. energy: -1.505 local terms energy: -126.811578 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -22.091 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: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -777.234860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.234860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.234860 (E_RNA) where: Base-Base interactions energy: -518.834 where: short stacking energy: -249.216 Base-Backbone interact. energy: -0.332 local terms energy: -258.068030 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -58.705 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -81.475 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: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -753.446234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.446234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.446234 (E_RNA) where: Base-Base interactions energy: -508.402 where: short stacking energy: -218.148 Base-Backbone interact. energy: -1.323 local terms energy: -243.721049 where: bonds (distance) C4'-P energy: -47.829 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -70.110 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: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -693.903626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.903626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.903626 (E_RNA) where: Base-Base interactions energy: -471.118 where: short stacking energy: -204.499 Base-Backbone interact. energy: -0.061 local terms energy: -222.724434 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -63.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -689.970917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.970917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.970917 (E_RNA) where: Base-Base interactions energy: -467.909 where: short stacking energy: -209.567 Base-Backbone interact. energy: 3.965 local terms energy: -226.027308 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -69.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -590.353184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.353184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.353184 (E_RNA) where: Base-Base interactions energy: -384.803 where: short stacking energy: -177.126 Base-Backbone interact. energy: -1.322 local terms energy: -204.228186 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -48.502 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -509.812367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.812367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.812367 (E_RNA) where: Base-Base interactions energy: -311.600 where: short stacking energy: -168.902 Base-Backbone interact. energy: -0.610 local terms energy: -197.601514 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -478.749757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.749757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.749757 (E_RNA) where: Base-Base interactions energy: -302.080 where: short stacking energy: -138.710 Base-Backbone interact. energy: 0.268 local terms energy: -176.937738 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -326.747594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.747594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.747594 (E_RNA) where: Base-Base interactions energy: -165.244 where: short stacking energy: -77.589 Base-Backbone interact. energy: 1.205 local terms energy: -162.708279 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -336.716865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.716865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.716865 (E_RNA) where: Base-Base interactions energy: -188.554 where: short stacking energy: -103.566 Base-Backbone interact. energy: -0.829 local terms energy: -147.333874 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -16.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -198.959737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.959737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.959737 (E_RNA) where: Base-Base interactions energy: -89.178 where: short stacking energy: -69.964 Base-Backbone interact. energy: -2.114 local terms energy: -107.668280 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -38.122 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: 3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -770.216972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.216972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.216972 (E_RNA) where: Base-Base interactions energy: -513.569 where: short stacking energy: -226.403 Base-Backbone interact. energy: -0.915 local terms energy: -255.733397 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -72.770 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: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -718.286611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.286611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.286611 (E_RNA) where: Base-Base interactions energy: -477.647 where: short stacking energy: -219.373 Base-Backbone interact. energy: -1.636 local terms energy: -239.003465 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -63.674 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: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -707.652788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.652788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.652788 (E_RNA) where: Base-Base interactions energy: -489.310 where: short stacking energy: -209.862 Base-Backbone interact. energy: -0.632 local terms energy: -217.710456 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -60.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -711.109667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.109667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.109667 (E_RNA) where: Base-Base interactions energy: -477.941 where: short stacking energy: -217.832 Base-Backbone interact. energy: -1.530 local terms energy: -231.639035 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -68.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -607.120536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.120536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.120536 (E_RNA) where: Base-Base interactions energy: -402.146 where: short stacking energy: -188.024 Base-Backbone interact. energy: -2.271 local terms energy: -202.703479 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -50.123 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: 107 Temperature: 1.150000 Total energy: -483.591511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.591511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.591511 (E_RNA) where: Base-Base interactions energy: -309.002 where: short stacking energy: -133.685 Base-Backbone interact. energy: -0.468 local terms energy: -174.122180 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -521.128379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.128379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.128379 (E_RNA) where: Base-Base interactions energy: -353.989 where: short stacking energy: -145.414 Base-Backbone interact. energy: -0.773 local terms energy: -166.366435 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -32.233 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: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -331.756072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.756072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.756072 (E_RNA) where: Base-Base interactions energy: -178.859 where: short stacking energy: -112.928 Base-Backbone interact. energy: -0.480 local terms energy: -152.416980 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -17.944 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: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -293.855001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.855001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.855001 (E_RNA) where: Base-Base interactions energy: -178.381 where: short stacking energy: -84.404 Base-Backbone interact. energy: 0.043 local terms energy: -115.516790 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: 4.965 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: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -212.461167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.461167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.461167 (E_RNA) where: Base-Base interactions energy: -65.974 where: short stacking energy: -60.646 Base-Backbone interact. energy: 0.632 local terms energy: -147.118682 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -7.993 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: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -779.804449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.804449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.804449 (E_RNA) where: Base-Base interactions energy: -513.114 where: short stacking energy: -245.398 Base-Backbone interact. energy: -0.033 local terms energy: -266.657882 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -42.662 tors. eta vs tors. theta energy: -76.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -721.750592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.750592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.750592 (E_RNA) where: Base-Base interactions energy: -499.435 where: short stacking energy: -221.779 Base-Backbone interact. energy: -2.068 local terms energy: -220.247772 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -60.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -723.635482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.635482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.635482 (E_RNA) where: Base-Base interactions energy: -485.573 where: short stacking energy: -217.987 Base-Backbone interact. energy: -1.837 local terms energy: -236.225565 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -67.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -715.564105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.564105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.564105 (E_RNA) where: Base-Base interactions energy: -485.208 where: short stacking energy: -220.975 Base-Backbone interact. energy: -2.136 local terms energy: -228.220222 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -64.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -543.208138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.208138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.208138 (E_RNA) where: Base-Base interactions energy: -348.474 where: short stacking energy: -159.180 Base-Backbone interact. energy: -0.977 local terms energy: -193.757310 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -489.441595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.441595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.441595 (E_RNA) where: Base-Base interactions energy: -300.158 where: short stacking energy: -150.740 Base-Backbone interact. energy: -0.608 local terms energy: -188.675214 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -38.532 tors. eta vs tors. theta energy: -29.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -548.584095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.584095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.584095 (E_RNA) where: Base-Base interactions energy: -360.922 where: short stacking energy: -154.143 Base-Backbone interact. energy: -1.758 local terms energy: -185.904139 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -36.825 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: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -365.159646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.159646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.159646 (E_RNA) where: Base-Base interactions energy: -197.871 where: short stacking energy: -114.191 Base-Backbone interact. energy: -0.412 local terms energy: -166.877291 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -297.090677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.090677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.090677 (E_RNA) where: Base-Base interactions energy: -153.194 where: short stacking energy: -95.104 Base-Backbone interact. energy: -0.093 local terms energy: -143.803818 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -5.435 tors. eta vs tors. theta energy: -19.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -221.361351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.361351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.361351 (E_RNA) where: Base-Base interactions energy: -82.271 where: short stacking energy: -54.413 Base-Backbone interact. energy: -1.951 local terms energy: -137.139063 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -13.600 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: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -780.184392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.184392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.184392 (E_RNA) where: Base-Base interactions energy: -516.692 where: short stacking energy: -243.711 Base-Backbone interact. energy: -0.320 local terms energy: -263.172355 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -39.361 tors. eta vs tors. theta energy: -71.190 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: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -744.547395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.547395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.547395 (E_RNA) where: Base-Base interactions energy: -515.779 where: short stacking energy: -218.933 Base-Backbone interact. energy: -1.909 local terms energy: -226.858881 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -46.048 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -63.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -709.678612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.678612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.678612 (E_RNA) where: Base-Base interactions energy: -483.319 where: short stacking energy: -200.568 Base-Backbone interact. energy: 0.760 local terms energy: -227.119480 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -52.005 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -56.431 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: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -706.523099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.523099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.523099 (E_RNA) where: Base-Base interactions energy: -485.395 where: short stacking energy: -207.810 Base-Backbone interact. energy: -0.851 local terms energy: -220.277323 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -68.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -568.193073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.193073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.193073 (E_RNA) where: Base-Base interactions energy: -370.379 where: short stacking energy: -170.303 Base-Backbone interact. energy: -0.711 local terms energy: -197.102974 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -540.350048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.350048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.350048 (E_RNA) where: Base-Base interactions energy: -339.756 where: short stacking energy: -176.510 Base-Backbone interact. energy: -0.595 local terms energy: -199.999282 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -495.381556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.381556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.381556 (E_RNA) where: Base-Base interactions energy: -320.457 where: short stacking energy: -150.866 Base-Backbone interact. energy: -0.087 local terms energy: -174.837148 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -338.371971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.371971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.371971 (E_RNA) where: Base-Base interactions energy: -186.796 where: short stacking energy: -101.972 Base-Backbone interact. energy: -2.198 local terms energy: -149.377994 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -11.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -326.655048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.655048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.655048 (E_RNA) where: Base-Base interactions energy: -183.635 where: short stacking energy: -105.604 Base-Backbone interact. energy: -0.557 local terms energy: -142.463663 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -200.152488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.152488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.152488 (E_RNA) where: Base-Base interactions energy: -60.074 where: short stacking energy: -45.503 Base-Backbone interact. energy: -1.535 local terms energy: -138.543637 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: 5.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -750.002263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.002263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.002263 (E_RNA) where: Base-Base interactions energy: -503.698 where: short stacking energy: -224.280 Base-Backbone interact. energy: -2.111 local terms energy: -244.193348 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -72.431 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: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -738.669519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.669519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.669519 (E_RNA) where: Base-Base interactions energy: -492.734 where: short stacking energy: -228.432 Base-Backbone interact. energy: -0.664 local terms energy: -245.271099 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -54.007 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -76.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -697.629408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.629408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.629408 (E_RNA) where: Base-Base interactions energy: -483.684 where: short stacking energy: -193.841 Base-Backbone interact. energy: 0.618 local terms energy: -214.563669 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -57.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -689.375195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.375195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.375195 (E_RNA) where: Base-Base interactions energy: -456.073 where: short stacking energy: -205.732 Base-Backbone interact. energy: 0.458 local terms energy: -233.760118 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -57.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -571.149871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.149871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.149871 (E_RNA) where: Base-Base interactions energy: -382.892 where: short stacking energy: -169.243 Base-Backbone interact. energy: 0.447 local terms energy: -188.704609 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -35.830 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: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -533.755912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.755912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.755912 (E_RNA) where: Base-Base interactions energy: -335.906 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.441 local terms energy: -197.408692 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -478.850987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.850987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.850987 (E_RNA) where: Base-Base interactions energy: -299.221 where: short stacking energy: -143.353 Base-Backbone interact. energy: -0.406 local terms energy: -179.224536 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -32.994 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: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -340.694391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.694391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.694391 (E_RNA) where: Base-Base interactions energy: -195.138 where: short stacking energy: -110.846 Base-Backbone interact. energy: -1.631 local terms energy: -143.924804 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -12.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -328.775912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.775912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.775912 (E_RNA) where: Base-Base interactions energy: -190.823 where: short stacking energy: -108.971 Base-Backbone interact. energy: 0.037 local terms energy: -137.989653 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -12.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -199.326096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.326096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.326096 (E_RNA) where: Base-Base interactions energy: -69.092 where: short stacking energy: -69.092 Base-Backbone interact. energy: -0.420 local terms energy: -129.814114 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -4.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -737.937380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.937380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.937380 (E_RNA) where: Base-Base interactions energy: -486.544 where: short stacking energy: -225.300 Base-Backbone interact. energy: -0.474 local terms energy: -250.918469 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -40.892 tors. eta vs tors. theta energy: -73.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -750.855137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.855137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.855137 (E_RNA) where: Base-Base interactions energy: -503.499 where: short stacking energy: -246.927 Base-Backbone interact. energy: -0.363 local terms energy: -246.993165 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -79.498 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: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -699.749807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.749807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.749807 (E_RNA) where: Base-Base interactions energy: -473.315 where: short stacking energy: -220.106 Base-Backbone interact. energy: -1.259 local terms energy: -225.175575 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -60.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -696.457149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.457149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.457149 (E_RNA) where: Base-Base interactions energy: -461.934 where: short stacking energy: -214.434 Base-Backbone interact. energy: 0.080 local terms energy: -234.603905 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -54.653 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -66.465 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: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -530.688497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.688497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.688497 (E_RNA) where: Base-Base interactions energy: -345.772 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.821 local terms energy: -184.095481 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -39.768 tors. eta vs tors. theta energy: -28.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -534.981924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.981924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.981924 (E_RNA) where: Base-Base interactions energy: -334.512 where: short stacking energy: -145.268 Base-Backbone interact. energy: -1.808 local terms energy: -198.661375 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -487.015277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.015277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.015277 (E_RNA) where: Base-Base interactions energy: -289.512 where: short stacking energy: -137.046 Base-Backbone interact. energy: -0.100 local terms energy: -197.403076 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -34.297 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: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -311.178686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.178686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.178686 (E_RNA) where: Base-Base interactions energy: -164.934 where: short stacking energy: -94.650 Base-Backbone interact. energy: 0.149 local terms energy: -146.393240 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -11.641 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: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -324.778345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.778345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.778345 (E_RNA) where: Base-Base interactions energy: -179.814 where: short stacking energy: -101.759 Base-Backbone interact. energy: 1.930 local terms energy: -146.894228 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -16.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -224.404290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.404290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.404290 (E_RNA) where: Base-Base interactions energy: -100.690 where: short stacking energy: -58.708 Base-Backbone interact. energy: -1.450 local terms energy: -122.264133 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: 2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -759.556839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.556839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.556839 (E_RNA) where: Base-Base interactions energy: -509.324 where: short stacking energy: -233.032 Base-Backbone interact. energy: 0.349 local terms energy: -250.582358 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -71.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -711.870123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.870123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.870123 (E_RNA) where: Base-Base interactions energy: -476.253 where: short stacking energy: -230.500 Base-Backbone interact. energy: -2.966 local terms energy: -232.650915 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -70.301 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: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -706.723352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.723352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.723352 (E_RNA) where: Base-Base interactions energy: -474.428 where: short stacking energy: -211.637 Base-Backbone interact. energy: -2.184 local terms energy: -230.111464 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -62.173 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: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -676.096878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.096878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.096878 (E_RNA) where: Base-Base interactions energy: -459.356 where: short stacking energy: -195.219 Base-Backbone interact. energy: -1.277 local terms energy: -215.463560 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -64.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -563.004718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.004718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.004718 (E_RNA) where: Base-Base interactions energy: -367.932 where: short stacking energy: -180.346 Base-Backbone interact. energy: -1.637 local terms energy: -193.436006 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -523.362217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.362217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.362217 (E_RNA) where: Base-Base interactions energy: -335.436 where: short stacking energy: -154.401 Base-Backbone interact. energy: -1.218 local terms energy: -186.707817 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -27.043 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: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -476.360747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.360747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.360747 (E_RNA) where: Base-Base interactions energy: -288.957 where: short stacking energy: -133.625 Base-Backbone interact. energy: 0.175 local terms energy: -187.578403 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -322.804000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.804000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.804000 (E_RNA) where: Base-Base interactions energy: -171.818 where: short stacking energy: -102.207 Base-Backbone interact. energy: -0.481 local terms energy: -150.505391 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -377.942084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.942084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.942084 (E_RNA) where: Base-Base interactions energy: -213.266 where: short stacking energy: -113.958 Base-Backbone interact. energy: 0.434 local terms energy: -165.110817 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -208.295436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.295436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.295436 (E_RNA) where: Base-Base interactions energy: -70.073 where: short stacking energy: -61.140 Base-Backbone interact. energy: 0.347 local terms energy: -138.568926 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -22.643 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: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -756.595297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.595297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.595297 (E_RNA) where: Base-Base interactions energy: -502.989 where: short stacking energy: -232.970 Base-Backbone interact. energy: -1.051 local terms energy: -252.555011 where: bonds (distance) C4'-P energy: -49.661 bonds (distance) P-C4' energy: -51.272 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -71.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -723.798339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.798339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.798339 (E_RNA) where: Base-Base interactions energy: -473.566 where: short stacking energy: -224.632 Base-Backbone interact. energy: -1.644 local terms energy: -248.587561 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -72.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -702.250526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.250526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.250526 (E_RNA) where: Base-Base interactions energy: -462.944 where: short stacking energy: -201.548 Base-Backbone interact. energy: -0.333 local terms energy: -238.973267 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -65.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -689.073397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.073397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.073397 (E_RNA) where: Base-Base interactions energy: -466.759 where: short stacking energy: -195.921 Base-Backbone interact. energy: -0.771 local terms energy: -221.543328 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -55.918 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: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -533.920218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.920218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.920218 (E_RNA) where: Base-Base interactions energy: -349.014 where: short stacking energy: -174.418 Base-Backbone interact. energy: 0.578 local terms energy: -185.484561 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -540.968770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.968770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.968770 (E_RNA) where: Base-Base interactions energy: -348.648 where: short stacking energy: -166.291 Base-Backbone interact. energy: 0.181 local terms energy: -192.501715 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -468.629799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.629799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.629799 (E_RNA) where: Base-Base interactions energy: -288.082 where: short stacking energy: -143.893 Base-Backbone interact. energy: -0.192 local terms energy: -180.355519 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -418.298523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.298523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.298523 (E_RNA) where: Base-Base interactions energy: -236.546 where: short stacking energy: -116.409 Base-Backbone interact. energy: -0.929 local terms energy: -180.824161 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -29.690 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: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -346.308431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.308431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.308431 (E_RNA) where: Base-Base interactions energy: -185.576 where: short stacking energy: -97.249 Base-Backbone interact. energy: 1.336 local terms energy: -162.068296 where: bonds (distance) C4'-P energy: -51.846 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -19.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -209.222186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.222186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.222186 (E_RNA) where: Base-Base interactions energy: -77.963 where: short stacking energy: -64.652 Base-Backbone interact. energy: -0.408 local terms energy: -130.850580 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -27.659 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: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -767.490067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.490067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.490067 (E_RNA) where: Base-Base interactions energy: -511.346 where: short stacking energy: -248.931 Base-Backbone interact. energy: -0.250 local terms energy: -255.894126 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -80.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -726.883960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.883960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.883960 (E_RNA) where: Base-Base interactions energy: -465.086 where: short stacking energy: -206.191 Base-Backbone interact. energy: -1.664 local terms energy: -260.134393 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -74.188 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: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -715.049964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.049964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.049964 (E_RNA) where: Base-Base interactions energy: -490.286 where: short stacking energy: -212.019 Base-Backbone interact. energy: -1.257 local terms energy: -223.506798 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -53.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -679.102531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.102531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.102531 (E_RNA) where: Base-Base interactions energy: -447.014 where: short stacking energy: -198.279 Base-Backbone interact. energy: 0.256 local terms energy: -232.344612 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -62.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -567.626466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.626466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.626466 (E_RNA) where: Base-Base interactions energy: -364.423 where: short stacking energy: -167.561 Base-Backbone interact. energy: -2.138 local terms energy: -201.066232 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -541.217924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.217924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.217924 (E_RNA) where: Base-Base interactions energy: -347.119 where: short stacking energy: -180.038 Base-Backbone interact. energy: -0.303 local terms energy: -193.795878 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -465.771180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.771180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.771180 (E_RNA) where: Base-Base interactions energy: -286.698 where: short stacking energy: -138.512 Base-Backbone interact. energy: -1.425 local terms energy: -177.647868 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -32.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -404.655201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.655201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.655201 (E_RNA) where: Base-Base interactions energy: -240.516 where: short stacking energy: -111.456 Base-Backbone interact. energy: -1.551 local terms energy: -162.588623 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -27.327 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: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -251.699738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.699738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.699738 (E_RNA) where: Base-Base interactions energy: -91.111 where: short stacking energy: -69.128 Base-Backbone interact. energy: -1.000 local terms energy: -159.589276 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -9.245 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: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -232.019211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.019211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.019211 (E_RNA) where: Base-Base interactions energy: -90.675 where: short stacking energy: -79.257 Base-Backbone interact. energy: -0.257 local terms energy: -141.087686 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -10.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -754.958425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.958425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.958425 (E_RNA) where: Base-Base interactions energy: -503.790 where: short stacking energy: -240.810 Base-Backbone interact. energy: -0.133 local terms energy: -251.035379 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -77.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -701.372462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.372462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.372462 (E_RNA) where: Base-Base interactions energy: -461.533 where: short stacking energy: -195.208 Base-Backbone interact. energy: -1.662 local terms energy: -238.177580 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -51.682 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -64.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -699.561345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.561345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.561345 (E_RNA) where: Base-Base interactions energy: -468.115 where: short stacking energy: -205.886 Base-Backbone interact. energy: -2.301 local terms energy: -229.144603 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -59.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -665.847090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.847090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.847090 (E_RNA) where: Base-Base interactions energy: -445.679 where: short stacking energy: -176.901 Base-Backbone interact. energy: -0.967 local terms energy: -219.200448 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -54.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -545.870364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.870364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.870364 (E_RNA) where: Base-Base interactions energy: -355.022 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.782 local terms energy: -190.065736 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -564.256272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.256272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.256272 (E_RNA) where: Base-Base interactions energy: -362.397 where: short stacking energy: -197.160 Base-Backbone interact. energy: -0.814 local terms energy: -201.045560 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -447.940398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.940398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.940398 (E_RNA) where: Base-Base interactions energy: -278.010 where: short stacking energy: -129.235 Base-Backbone interact. energy: -2.124 local terms energy: -167.806225 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -24.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -374.154826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.154826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.154826 (E_RNA) where: Base-Base interactions energy: -221.244 where: short stacking energy: -121.640 Base-Backbone interact. energy: 0.403 local terms energy: -153.314315 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -257.945986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.945986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.945986 (E_RNA) where: Base-Base interactions energy: -115.092 where: short stacking energy: -73.983 Base-Backbone interact. energy: -1.248 local terms energy: -141.605674 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: 2.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -213.442979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.442979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.442979 (E_RNA) where: Base-Base interactions energy: -95.744 where: short stacking energy: -68.570 Base-Backbone interact. energy: -1.181 local terms energy: -116.517840 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: 6.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -743.959033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.959033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.959033 (E_RNA) where: Base-Base interactions energy: -492.491 where: short stacking energy: -216.518 Base-Backbone interact. energy: -0.781 local terms energy: -250.687323 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -52.441 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -68.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -738.299072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.299072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.299072 (E_RNA) where: Base-Base interactions energy: -496.186 where: short stacking energy: -235.405 Base-Backbone interact. energy: -0.198 local terms energy: -241.915456 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -72.717 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: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -686.817056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.817056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.817056 (E_RNA) where: Base-Base interactions energy: -456.382 where: short stacking energy: -197.021 Base-Backbone interact. energy: 2.139 local terms energy: -232.574161 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -57.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -699.045971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.045971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.045971 (E_RNA) where: Base-Base interactions energy: -468.303 where: short stacking energy: -199.057 Base-Backbone interact. energy: -1.405 local terms energy: -229.337997 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -61.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -575.639557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.639557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.639557 (E_RNA) where: Base-Base interactions energy: -364.400 where: short stacking energy: -180.882 Base-Backbone interact. energy: 1.528 local terms energy: -212.767178 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -528.941932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.941932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.941932 (E_RNA) where: Base-Base interactions energy: -341.736 where: short stacking energy: -152.310 Base-Backbone interact. energy: -0.790 local terms energy: -186.415502 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -36.575 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: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -470.505631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.505631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.505631 (E_RNA) where: Base-Base interactions energy: -286.834 where: short stacking energy: -148.913 Base-Backbone interact. energy: 0.124 local terms energy: -183.795194 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -26.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -411.084351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.084351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.084351 (E_RNA) where: Base-Base interactions energy: -229.801 where: short stacking energy: -121.481 Base-Backbone interact. energy: 0.097 local terms energy: -181.379935 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -27.597 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: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -269.045728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.045728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.045728 (E_RNA) where: Base-Base interactions energy: -105.878 where: short stacking energy: -61.985 Base-Backbone interact. energy: -1.064 local terms energy: -162.103777 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -8.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -235.304423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.304423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.304423 (E_RNA) where: Base-Base interactions energy: -100.121 where: short stacking energy: -61.238 Base-Backbone interact. energy: -1.344 local terms energy: -133.839150 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: 6.491 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: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -734.629089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.629089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.629089 (E_RNA) where: Base-Base interactions energy: -492.268 where: short stacking energy: -216.175 Base-Backbone interact. energy: -2.884 local terms energy: -239.476948 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -39.300 tors. eta vs tors. theta energy: -64.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -742.442040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.442040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.442040 (E_RNA) where: Base-Base interactions energy: -496.845 where: short stacking energy: -218.265 Base-Backbone interact. energy: -0.196 local terms energy: -245.401329 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -69.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -713.406333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.406333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.406333 (E_RNA) where: Base-Base interactions energy: -475.629 where: short stacking energy: -200.892 Base-Backbone interact. energy: -1.193 local terms energy: -236.584219 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -68.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -698.550025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.550025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.550025 (E_RNA) where: Base-Base interactions energy: -467.706 where: short stacking energy: -193.292 Base-Backbone interact. energy: -2.275 local terms energy: -228.569458 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -60.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -577.115501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.115501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.115501 (E_RNA) where: Base-Base interactions energy: -372.216 where: short stacking energy: -185.460 Base-Backbone interact. energy: -0.284 local terms energy: -204.616109 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -495.721164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.721164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.721164 (E_RNA) where: Base-Base interactions energy: -314.774 where: short stacking energy: -132.716 Base-Backbone interact. energy: 0.493 local terms energy: -181.440164 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -25.561 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: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -437.706490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.706490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.706490 (E_RNA) where: Base-Base interactions energy: -293.335 where: short stacking energy: -142.514 Base-Backbone interact. energy: 0.170 local terms energy: -144.541670 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -392.641881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.641881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.641881 (E_RNA) where: Base-Base interactions energy: -209.683 where: short stacking energy: -114.089 Base-Backbone interact. energy: -1.839 local terms energy: -181.119282 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -33.328 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: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -281.163318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.163318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.163318 (E_RNA) where: Base-Base interactions energy: -135.970 where: short stacking energy: -79.662 Base-Backbone interact. energy: -1.052 local terms energy: -144.141866 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -7.340 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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -206.249014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.249014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.249014 (E_RNA) where: Base-Base interactions energy: -80.874 where: short stacking energy: -68.093 Base-Backbone interact. energy: 0.668 local terms energy: -126.042587 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -754.113836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.113836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.113836 (E_RNA) where: Base-Base interactions energy: -498.805 where: short stacking energy: -235.678 Base-Backbone interact. energy: 1.043 local terms energy: -256.351879 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -54.216 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -73.691 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: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -710.205802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.205802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.205802 (E_RNA) where: Base-Base interactions energy: -473.738 where: short stacking energy: -222.949 Base-Backbone interact. energy: -0.707 local terms energy: -235.760559 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -71.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -708.655745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.655745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.655745 (E_RNA) where: Base-Base interactions energy: -473.299 where: short stacking energy: -202.494 Base-Backbone interact. energy: 0.134 local terms energy: -235.490810 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -64.796 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: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -688.604087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.604087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.604087 (E_RNA) where: Base-Base interactions energy: -473.549 where: short stacking energy: -197.716 Base-Backbone interact. energy: -2.026 local terms energy: -213.028638 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -60.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -605.585581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.585581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.585581 (E_RNA) where: Base-Base interactions energy: -380.649 where: short stacking energy: -181.703 Base-Backbone interact. energy: -1.638 local terms energy: -223.298523 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -52.706 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: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -482.702100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.702100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.702100 (E_RNA) where: Base-Base interactions energy: -315.836 where: short stacking energy: -153.125 Base-Backbone interact. energy: 0.158 local terms energy: -167.024761 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -28.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -510.114058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.114058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.114058 (E_RNA) where: Base-Base interactions energy: -342.146 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.540 local terms energy: -167.428847 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -376.977908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.977908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.977908 (E_RNA) where: Base-Base interactions energy: -207.487 where: short stacking energy: -89.641 Base-Backbone interact. energy: -0.821 local terms energy: -168.670033 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -13.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -263.730541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.730541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.730541 (E_RNA) where: Base-Base interactions energy: -130.108 where: short stacking energy: -56.136 Base-Backbone interact. energy: 1.916 local terms energy: -135.538061 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: 3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -203.706857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.706857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.706857 (E_RNA) where: Base-Base interactions energy: -85.812 where: short stacking energy: -79.319 Base-Backbone interact. energy: -1.321 local terms energy: -116.573371 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: 5.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -758.553590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.553590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.553590 (E_RNA) where: Base-Base interactions energy: -506.329 where: short stacking energy: -228.786 Base-Backbone interact. energy: -0.396 local terms energy: -251.828882 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -72.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -711.044116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.044116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.044116 (E_RNA) where: Base-Base interactions energy: -471.977 where: short stacking energy: -214.240 Base-Backbone interact. energy: -1.847 local terms energy: -237.219658 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -65.479 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: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -698.846677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.846677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.846677 (E_RNA) where: Base-Base interactions energy: -478.206 where: short stacking energy: -208.017 Base-Backbone interact. energy: 0.325 local terms energy: -220.966037 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -51.009 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -58.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -681.288801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.288801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.288801 (E_RNA) where: Base-Base interactions energy: -482.279 where: short stacking energy: -191.343 Base-Backbone interact. energy: -0.592 local terms energy: -198.417167 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -50.704 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: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -586.619328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.619328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.619328 (E_RNA) where: Base-Base interactions energy: -372.988 where: short stacking energy: -181.274 Base-Backbone interact. energy: -0.223 local terms energy: -213.408924 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -46.774 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: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -509.443144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.443144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.443144 (E_RNA) where: Base-Base interactions energy: -324.299 where: short stacking energy: -145.131 Base-Backbone interact. energy: -1.440 local terms energy: -183.703302 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -480.758918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.758918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.758918 (E_RNA) where: Base-Base interactions energy: -306.953 where: short stacking energy: -141.556 Base-Backbone interact. energy: -0.679 local terms energy: -173.126784 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -335.402883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.402883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.402883 (E_RNA) where: Base-Base interactions energy: -173.968 where: short stacking energy: -95.979 Base-Backbone interact. energy: 1.159 local terms energy: -162.594268 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -12.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -229.670131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.670131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.670131 (E_RNA) where: Base-Base interactions energy: -102.591 where: short stacking energy: -81.444 Base-Backbone interact. energy: 2.918 local terms energy: -129.997278 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -4.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -197.305563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.305563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.305563 (E_RNA) where: Base-Base interactions energy: -60.331 where: short stacking energy: -53.540 Base-Backbone interact. energy: 1.105 local terms energy: -138.079192 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: 3.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -756.861901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.861901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.861901 (E_RNA) where: Base-Base interactions energy: -499.553 where: short stacking energy: -245.094 Base-Backbone interact. energy: -0.051 local terms energy: -257.258252 where: bonds (distance) C4'-P energy: -51.090 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -75.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -692.174439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.174439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.174439 (E_RNA) where: Base-Base interactions energy: -458.718 where: short stacking energy: -217.777 Base-Backbone interact. energy: -1.005 local terms energy: -232.451002 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -49.921 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -67.688 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: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -677.013600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.013600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.013600 (E_RNA) where: Base-Base interactions energy: -459.947 where: short stacking energy: -197.812 Base-Backbone interact. energy: 2.257 local terms energy: -219.323642 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -54.065 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -54.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -675.721792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.721792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.721792 (E_RNA) where: Base-Base interactions energy: -464.336 where: short stacking energy: -194.388 Base-Backbone interact. energy: -0.913 local terms energy: -210.472693 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -533.643932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.643932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.643932 (E_RNA) where: Base-Base interactions energy: -330.169 where: short stacking energy: -168.326 Base-Backbone interact. energy: -1.280 local terms energy: -202.194609 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -559.252864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.252864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.252864 (E_RNA) where: Base-Base interactions energy: -353.520 where: short stacking energy: -172.999 Base-Backbone interact. energy: -0.596 local terms energy: -205.137414 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -469.248859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.248859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.248859 (E_RNA) where: Base-Base interactions energy: -310.452 where: short stacking energy: -139.291 Base-Backbone interact. energy: -0.190 local terms energy: -158.606603 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -363.023390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.023390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.023390 (E_RNA) where: Base-Base interactions energy: -203.175 where: short stacking energy: -118.294 Base-Backbone interact. energy: -0.474 local terms energy: -159.373774 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -21.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -236.411825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.411825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.411825 (E_RNA) where: Base-Base interactions energy: -93.319 where: short stacking energy: -68.231 Base-Backbone interact. energy: -0.322 local terms energy: -142.770088 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -216.545441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.545441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.545441 (E_RNA) where: Base-Base interactions energy: -82.767 where: short stacking energy: -57.604 Base-Backbone interact. energy: 5.725 local terms energy: -139.502919 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -7.458 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: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -768.862901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.862901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.862901 (E_RNA) where: Base-Base interactions energy: -514.493 where: short stacking energy: -239.599 Base-Backbone interact. energy: 0.014 local terms energy: -254.383872 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -49.469 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -40.612 tors. eta vs tors. theta energy: -70.429 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: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -693.617824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.617824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.617824 (E_RNA) where: Base-Base interactions energy: -462.747 where: short stacking energy: -185.459 Base-Backbone interact. energy: -0.684 local terms energy: -230.186031 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -688.566445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.566445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.566445 (E_RNA) where: Base-Base interactions energy: -443.823 where: short stacking energy: -203.280 Base-Backbone interact. energy: -0.906 local terms energy: -243.837371 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -64.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -697.663106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.663106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.663106 (E_RNA) where: Base-Base interactions energy: -459.777 where: short stacking energy: -220.719 Base-Backbone interact. energy: 0.283 local terms energy: -238.168825 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -66.604 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: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -544.132908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.132908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.132908 (E_RNA) where: Base-Base interactions energy: -350.966 where: short stacking energy: -154.057 Base-Backbone interact. energy: -1.409 local terms energy: -191.758376 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -579.144221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.144221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.144221 (E_RNA) where: Base-Base interactions energy: -374.929 where: short stacking energy: -187.956 Base-Backbone interact. energy: -0.853 local terms energy: -203.361404 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -467.997227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.997227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.997227 (E_RNA) where: Base-Base interactions energy: -285.496 where: short stacking energy: -132.965 Base-Backbone interact. energy: 0.400 local terms energy: -182.901411 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -26.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -351.987430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.987430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.987430 (E_RNA) where: Base-Base interactions energy: -209.756 where: short stacking energy: -86.697 Base-Backbone interact. energy: -0.891 local terms energy: -141.340234 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -7.444 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: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -222.768014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.768014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.768014 (E_RNA) where: Base-Base interactions energy: -65.315 where: short stacking energy: -61.073 Base-Backbone interact. energy: -1.157 local terms energy: -156.296462 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -14.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -201.755258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.755258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.755258 (E_RNA) where: Base-Base interactions energy: -72.554 where: short stacking energy: -54.933 Base-Backbone interact. energy: -1.969 local terms energy: -127.231908 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -18.042 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: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -766.103322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.103322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.103322 (E_RNA) where: Base-Base interactions energy: -520.478 where: short stacking energy: -239.062 Base-Backbone interact. energy: 0.009 local terms energy: -245.634042 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -66.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -707.036754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.036754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.036754 (E_RNA) where: Base-Base interactions energy: -462.724 where: short stacking energy: -197.970 Base-Backbone interact. energy: -1.758 local terms energy: -242.553865 where: bonds (distance) C4'-P energy: -52.908 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -61.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -708.437718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.437718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.437718 (E_RNA) where: Base-Base interactions energy: -477.881 where: short stacking energy: -214.298 Base-Backbone interact. energy: 0.178 local terms energy: -230.734633 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -64.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -664.753051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.753051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.753051 (E_RNA) where: Base-Base interactions energy: -438.214 where: short stacking energy: -203.743 Base-Backbone interact. energy: -4.054 local terms energy: -222.485390 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -66.924 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: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -539.278970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.278970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.278970 (E_RNA) where: Base-Base interactions energy: -364.486 where: short stacking energy: -172.868 Base-Backbone interact. energy: 0.078 local terms energy: -174.871145 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -41.745 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: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -522.850600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.850600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.850600 (E_RNA) where: Base-Base interactions energy: -348.530 where: short stacking energy: -157.721 Base-Backbone interact. energy: 0.818 local terms energy: -175.138322 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -436.135525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.135525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.135525 (E_RNA) where: Base-Base interactions energy: -266.091 where: short stacking energy: -135.627 Base-Backbone interact. energy: 2.918 local terms energy: -172.961882 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -27.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -390.518571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.518571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.518571 (E_RNA) where: Base-Base interactions energy: -231.359 where: short stacking energy: -123.333 Base-Backbone interact. energy: -0.405 local terms energy: -158.754415 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -215.386539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.386539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.386539 (E_RNA) where: Base-Base interactions energy: -80.417 where: short stacking energy: -68.825 Base-Backbone interact. energy: -1.597 local terms energy: -133.371717 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: 7.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -201.325255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.325255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.325255 (E_RNA) where: Base-Base interactions energy: -76.435 where: short stacking energy: -53.330 Base-Backbone interact. energy: 2.536 local terms energy: -127.426930 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: 5.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -746.541739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.541739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.541739 (E_RNA) where: Base-Base interactions energy: -514.223 where: short stacking energy: -220.559 Base-Backbone interact. energy: -0.203 local terms energy: -232.115160 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -63.639 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: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -686.222811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.222811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.222811 (E_RNA) where: Base-Base interactions energy: -459.888 where: short stacking energy: -201.878 Base-Backbone interact. energy: 0.816 local terms energy: -227.151462 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -53.966 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: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -700.088158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.088158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.088158 (E_RNA) where: Base-Base interactions energy: -466.746 where: short stacking energy: -205.816 Base-Backbone interact. energy: -1.603 local terms energy: -231.739847 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -67.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -676.483068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.483068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.483068 (E_RNA) where: Base-Base interactions energy: -451.762 where: short stacking energy: -191.530 Base-Backbone interact. energy: -2.742 local terms energy: -221.978612 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -61.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -539.198293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.198293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.198293 (E_RNA) where: Base-Base interactions energy: -342.448 where: short stacking energy: -147.491 Base-Backbone interact. energy: -0.953 local terms energy: -195.797218 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -30.646 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: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -474.464776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.464776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.464776 (E_RNA) where: Base-Base interactions energy: -300.110 where: short stacking energy: -128.500 Base-Backbone interact. energy: -0.097 local terms energy: -174.258252 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -514.285388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.285388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.285388 (E_RNA) where: Base-Base interactions energy: -334.387 where: short stacking energy: -151.211 Base-Backbone interact. energy: -0.925 local terms energy: -178.972650 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -381.759059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.759059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.759059 (E_RNA) where: Base-Base interactions energy: -223.008 where: short stacking energy: -111.765 Base-Backbone interact. energy: -1.304 local terms energy: -157.446895 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -15.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -219.056533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.056533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.056533 (E_RNA) where: Base-Base interactions energy: -74.774 where: short stacking energy: -61.929 Base-Backbone interact. energy: 0.736 local terms energy: -145.018503 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -27.791 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: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -213.532076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.532076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.532076 (E_RNA) where: Base-Base interactions energy: -91.324 where: short stacking energy: -67.498 Base-Backbone interact. energy: -0.337 local terms energy: -121.871834 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -7.198 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: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -777.053550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.053550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.053550 (E_RNA) where: Base-Base interactions energy: -512.838 where: short stacking energy: -232.328 Base-Backbone interact. energy: -1.544 local terms energy: -262.671546 where: bonds (distance) C4'-P energy: -52.217 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -53.538 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -77.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -705.707696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.707696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.707696 (E_RNA) where: Base-Base interactions energy: -480.428 where: short stacking energy: -206.873 Base-Backbone interact. energy: -1.133 local terms energy: -224.146057 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -50.455 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -55.464 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: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -695.817791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.817791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.817791 (E_RNA) where: Base-Base interactions energy: -448.307 where: short stacking energy: -198.306 Base-Backbone interact. energy: -2.566 local terms energy: -244.944316 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -41.021 tors. eta vs tors. theta energy: -60.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -681.356699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.356699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.356699 (E_RNA) where: Base-Base interactions energy: -470.431 where: short stacking energy: -195.537 Base-Backbone interact. energy: -0.113 local terms energy: -210.811934 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -53.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -586.919142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.919142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.919142 (E_RNA) where: Base-Base interactions energy: -394.219 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.654 local terms energy: -192.045908 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -32.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -528.814014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.814014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.814014 (E_RNA) where: Base-Base interactions energy: -336.687 where: short stacking energy: -126.054 Base-Backbone interact. energy: -2.435 local terms energy: -189.692161 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -521.713404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.713404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.713404 (E_RNA) where: Base-Base interactions energy: -333.316 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.959 local terms energy: -187.439216 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -373.608412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.608412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.608412 (E_RNA) where: Base-Base interactions energy: -201.220 where: short stacking energy: -97.516 Base-Backbone interact. energy: -0.862 local terms energy: -171.526032 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -15.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -240.709209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.709209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.709209 (E_RNA) where: Base-Base interactions energy: -102.410 where: short stacking energy: -81.566 Base-Backbone interact. energy: -0.877 local terms energy: -137.422541 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -0.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -197.804180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.804180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.804180 (E_RNA) where: Base-Base interactions energy: -70.548 where: short stacking energy: -57.336 Base-Backbone interact. energy: 3.811 local terms energy: -131.066475 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: 5.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -770.475235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.475235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.475235 (E_RNA) where: Base-Base interactions energy: -528.015 where: short stacking energy: -232.633 Base-Backbone interact. energy: -0.116 local terms energy: -242.343957 where: bonds (distance) C4'-P energy: -52.462 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -72.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -703.765463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.765463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.765463 (E_RNA) where: Base-Base interactions energy: -480.368 where: short stacking energy: -193.939 Base-Backbone interact. energy: -1.119 local terms energy: -222.277934 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -54.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -681.404634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.404634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.404634 (E_RNA) where: Base-Base interactions energy: -449.794 where: short stacking energy: -206.722 Base-Backbone interact. energy: -0.596 local terms energy: -231.015344 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -63.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -693.089370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.089370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.089370 (E_RNA) where: Base-Base interactions energy: -471.932 where: short stacking energy: -199.517 Base-Backbone interact. energy: -0.163 local terms energy: -220.994849 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -58.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -568.678648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.678648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.678648 (E_RNA) where: Base-Base interactions energy: -368.127 where: short stacking energy: -137.473 Base-Backbone interact. energy: -2.990 local terms energy: -197.561569 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -31.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -526.039807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.039807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.039807 (E_RNA) where: Base-Base interactions energy: -343.508 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.440 local terms energy: -182.091584 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -36.291 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: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -552.530415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.530415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.530415 (E_RNA) where: Base-Base interactions energy: -369.742 where: short stacking energy: -154.341 Base-Backbone interact. energy: -2.267 local terms energy: -180.521319 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -369.269253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.269253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.269253 (E_RNA) where: Base-Base interactions energy: -213.588 where: short stacking energy: -121.294 Base-Backbone interact. energy: -1.491 local terms energy: -154.190533 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -16.463 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: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -223.931210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.931210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.931210 (E_RNA) where: Base-Base interactions energy: -93.074 where: short stacking energy: -75.176 Base-Backbone interact. energy: 5.182 local terms energy: -136.038379 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -0.235 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: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -205.920537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.920537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.920537 (E_RNA) where: Base-Base interactions energy: -81.408 where: short stacking energy: -76.014 Base-Backbone interact. energy: 1.140 local terms energy: -125.652701 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: 4.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -758.226462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.226462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.226462 (E_RNA) where: Base-Base interactions energy: -502.306 where: short stacking energy: -220.826 Base-Backbone interact. energy: -1.178 local terms energy: -254.742615 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -74.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -697.815315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.815315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.815315 (E_RNA) where: Base-Base interactions energy: -477.924 where: short stacking energy: -189.514 Base-Backbone interact. energy: -1.093 local terms energy: -218.798347 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -46.338 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: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -707.164984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.164984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.164984 (E_RNA) where: Base-Base interactions energy: -463.682 where: short stacking energy: -203.600 Base-Backbone interact. energy: -0.328 local terms energy: -243.154435 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -56.232 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -67.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -695.316735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.316735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.316735 (E_RNA) where: Base-Base interactions energy: -475.211 where: short stacking energy: -206.638 Base-Backbone interact. energy: -1.651 local terms energy: -218.454683 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -52.166 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -64.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -610.206658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.206658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.206658 (E_RNA) where: Base-Base interactions energy: -411.631 where: short stacking energy: -189.624 Base-Backbone interact. energy: -0.263 local terms energy: -198.312717 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -532.657649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.657649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.657649 (E_RNA) where: Base-Base interactions energy: -346.274 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.697 local terms energy: -185.685882 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -559.721812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.721812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.721812 (E_RNA) where: Base-Base interactions energy: -370.597 where: short stacking energy: -161.305 Base-Backbone interact. energy: -1.145 local terms energy: -187.979841 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -371.638284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.638284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.638284 (E_RNA) where: Base-Base interactions energy: -212.496 where: short stacking energy: -99.483 Base-Backbone interact. energy: 6.439 local terms energy: -165.581210 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -221.512987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.512987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.512987 (E_RNA) where: Base-Base interactions energy: -105.050 where: short stacking energy: -70.723 Base-Backbone interact. energy: -0.691 local terms energy: -115.772428 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -15.741 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: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -205.209436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.209436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.209436 (E_RNA) where: Base-Base interactions energy: -64.946 where: short stacking energy: -62.881 Base-Backbone interact. energy: 0.324 local terms energy: -140.587467 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -23.879 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: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -771.043245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.043245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.043245 (E_RNA) where: Base-Base interactions energy: -521.129 where: short stacking energy: -234.207 Base-Backbone interact. energy: -0.850 local terms energy: -249.064285 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -53.195 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -69.425 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: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -715.777574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.777574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.777574 (E_RNA) where: Base-Base interactions energy: -489.777 where: short stacking energy: -207.143 Base-Backbone interact. energy: -1.251 local terms energy: -224.749344 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -53.669 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -45.134 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: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -698.173190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.173190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.173190 (E_RNA) where: Base-Base interactions energy: -471.524 where: short stacking energy: -205.829 Base-Backbone interact. energy: -1.599 local terms energy: -225.049620 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -65.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -682.427710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.427710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.427710 (E_RNA) where: Base-Base interactions energy: -469.124 where: short stacking energy: -198.185 Base-Backbone interact. energy: 0.998 local terms energy: -214.301805 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -52.693 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: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -600.255335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.255335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.255335 (E_RNA) where: Base-Base interactions energy: -387.050 where: short stacking energy: -176.186 Base-Backbone interact. energy: -1.524 local terms energy: -211.681210 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -48.628 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -535.384272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.384272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.384272 (E_RNA) where: Base-Base interactions energy: -338.943 where: short stacking energy: -160.323 Base-Backbone interact. energy: -0.475 local terms energy: -195.965554 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -515.039811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.039811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.039811 (E_RNA) where: Base-Base interactions energy: -325.053 where: short stacking energy: -140.514 Base-Backbone interact. energy: -0.372 local terms energy: -189.615005 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -32.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -353.686571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.686571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.686571 (E_RNA) where: Base-Base interactions energy: -181.897 where: short stacking energy: -112.784 Base-Backbone interact. energy: -1.148 local terms energy: -170.640749 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -14.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -254.954199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.954199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.954199 (E_RNA) where: Base-Base interactions energy: -126.099 where: short stacking energy: -74.375 Base-Backbone interact. energy: -0.645 local terms energy: -128.210019 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -14.320 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: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -219.965112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.965112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.965112 (E_RNA) where: Base-Base interactions energy: -108.970 where: short stacking energy: -65.531 Base-Backbone interact. energy: -1.341 local terms energy: -109.653700 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -0.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -762.574214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.574214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.574214 (E_RNA) where: Base-Base interactions energy: -517.216 where: short stacking energy: -228.380 Base-Backbone interact. energy: -1.501 local terms energy: -243.857222 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -50.804 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -70.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -700.490101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.490101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.490101 (E_RNA) where: Base-Base interactions energy: -476.991 where: short stacking energy: -196.387 Base-Backbone interact. energy: -1.123 local terms energy: -222.375602 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -49.941 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -692.885385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.885385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.885385 (E_RNA) where: Base-Base interactions energy: -464.719 where: short stacking energy: -195.742 Base-Backbone interact. energy: -0.262 local terms energy: -227.903869 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -51.988 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -54.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -663.454039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.454039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.454039 (E_RNA) where: Base-Base interactions energy: -445.126 where: short stacking energy: -189.570 Base-Backbone interact. energy: 2.012 local terms energy: -220.339362 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -57.228 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: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -578.460716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.460716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.460716 (E_RNA) where: Base-Base interactions energy: -370.572 where: short stacking energy: -168.899 Base-Backbone interact. energy: 2.110 local terms energy: -209.999085 where: bonds (distance) C4'-P energy: -49.042 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -41.903 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: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -525.173720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.173720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.173720 (E_RNA) where: Base-Base interactions energy: -327.767 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.700 local terms energy: -196.706123 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -42.486 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: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -555.106315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.106315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.106315 (E_RNA) where: Base-Base interactions energy: -372.504 where: short stacking energy: -150.183 Base-Backbone interact. energy: -1.354 local terms energy: -181.247864 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -350.675060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.675060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.675060 (E_RNA) where: Base-Base interactions energy: -207.237 where: short stacking energy: -113.003 Base-Backbone interact. energy: 1.092 local terms energy: -144.529210 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -12.120 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: 128 Temperature: 1.300000 Total energy: -272.162023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.162023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.162023 (E_RNA) where: Base-Base interactions energy: -131.822 where: short stacking energy: -80.989 Base-Backbone interact. energy: -1.014 local terms energy: -139.325577 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -0.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -224.374051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.374051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.374051 (E_RNA) where: Base-Base interactions energy: -79.356 where: short stacking energy: -62.936 Base-Backbone interact. energy: -1.248 local terms energy: -143.769696 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -1.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -763.472675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.472675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.472675 (E_RNA) where: Base-Base interactions energy: -514.528 where: short stacking energy: -227.713 Base-Backbone interact. energy: 1.174 local terms energy: -250.118518 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -67.038 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: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -713.022388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.022388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.022388 (E_RNA) where: Base-Base interactions energy: -501.292 where: short stacking energy: -204.395 Base-Backbone interact. energy: -1.857 local terms energy: -209.873117 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -49.800 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -46.844 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: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -684.085565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.085565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.085565 (E_RNA) where: Base-Base interactions energy: -474.299 where: short stacking energy: -188.302 Base-Backbone interact. energy: -1.437 local terms energy: -208.349540 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -56.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -678.274391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.274391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.274391 (E_RNA) where: Base-Base interactions energy: -449.663 where: short stacking energy: -204.534 Base-Backbone interact. energy: -0.432 local terms energy: -228.180194 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -60.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -662.486681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.486681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.486681 (E_RNA) where: Base-Base interactions energy: -468.831 where: short stacking energy: -218.524 Base-Backbone interact. energy: -0.453 local terms energy: -193.202065 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -53.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -524.489377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.489377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.489377 (E_RNA) where: Base-Base interactions energy: -330.479 where: short stacking energy: -142.529 Base-Backbone interact. energy: -4.014 local terms energy: -189.996436 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -35.811 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: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -513.147052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.147052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.147052 (E_RNA) where: Base-Base interactions energy: -331.329 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.702 local terms energy: -181.116463 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -40.843 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: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -330.194504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.194504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.194504 (E_RNA) where: Base-Base interactions energy: -180.515 where: short stacking energy: -115.494 Base-Backbone interact. energy: -1.025 local terms energy: -148.653668 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -13.194 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: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -223.722773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.722773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.722773 (E_RNA) where: Base-Base interactions energy: -95.959 where: short stacking energy: -47.508 Base-Backbone interact. energy: -0.352 local terms energy: -127.412376 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: 11.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -205.157578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.157578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.157578 (E_RNA) where: Base-Base interactions energy: -71.029 where: short stacking energy: -68.791 Base-Backbone interact. energy: -2.421 local terms energy: -131.707548 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -4.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -744.094594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.094594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.094594 (E_RNA) where: Base-Base interactions energy: -514.417 where: short stacking energy: -216.089 Base-Backbone interact. energy: -1.934 local terms energy: -227.744244 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -59.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -753.363082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.363082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.363082 (E_RNA) where: Base-Base interactions energy: -507.776 where: short stacking energy: -227.091 Base-Backbone interact. energy: -0.676 local terms energy: -244.911888 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -54.738 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -73.782 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: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -690.254687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.254687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.254687 (E_RNA) where: Base-Base interactions energy: -452.980 where: short stacking energy: -197.348 Base-Backbone interact. energy: -3.631 local terms energy: -233.642891 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -50.359 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -56.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -664.848015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.848015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.848015 (E_RNA) where: Base-Base interactions energy: -448.085 where: short stacking energy: -194.848 Base-Backbone interact. energy: -1.631 local terms energy: -215.131636 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -64.136 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: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -636.599983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.599983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.599983 (E_RNA) where: Base-Base interactions energy: -430.137 where: short stacking energy: -192.214 Base-Backbone interact. energy: 0.391 local terms energy: -206.853191 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -561.667910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.667910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.667910 (E_RNA) where: Base-Base interactions energy: -363.971 where: short stacking energy: -159.816 Base-Backbone interact. energy: -1.165 local terms energy: -196.531056 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -48.324 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: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -513.388941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.388941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.388941 (E_RNA) where: Base-Base interactions energy: -334.521 where: short stacking energy: -168.838 Base-Backbone interact. energy: -1.217 local terms energy: -177.650800 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -351.587461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.587461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.587461 (E_RNA) where: Base-Base interactions energy: -181.744 where: short stacking energy: -77.834 Base-Backbone interact. energy: -2.412 local terms energy: -167.431615 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -6.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -215.777663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.777663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.777663 (E_RNA) where: Base-Base interactions energy: -98.982 where: short stacking energy: -84.228 Base-Backbone interact. energy: -1.080 local terms energy: -115.715200 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -193.532334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.532334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.532334 (E_RNA) where: Base-Base interactions energy: -77.324 where: short stacking energy: -58.374 Base-Backbone interact. energy: -0.510 local terms energy: -115.697562 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: 0.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -758.634197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.634197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.634197 (E_RNA) where: Base-Base interactions energy: -517.901 where: short stacking energy: -215.550 Base-Backbone interact. energy: -1.837 local terms energy: -238.896083 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -40.219 tors. eta vs tors. theta energy: -61.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -766.538184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.538184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.538184 (E_RNA) where: Base-Base interactions energy: -518.163 where: short stacking energy: -227.537 Base-Backbone interact. energy: -2.110 local terms energy: -246.265843 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -73.942 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: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -699.670210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.670210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.670210 (E_RNA) where: Base-Base interactions energy: -491.753 where: short stacking energy: -200.001 Base-Backbone interact. energy: -1.272 local terms energy: -206.645222 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -54.434 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: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -655.502386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.502386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.502386 (E_RNA) where: Base-Base interactions energy: -427.918 where: short stacking energy: -194.506 Base-Backbone interact. energy: -1.809 local terms energy: -225.775916 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -61.227 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: 131 Temperature: 1.100000 Total energy: -627.221024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.221024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.221024 (E_RNA) where: Base-Base interactions energy: -412.281 where: short stacking energy: -180.021 Base-Backbone interact. energy: -0.291 local terms energy: -214.648835 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -41.636 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: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -572.383375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.383375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.383375 (E_RNA) where: Base-Base interactions energy: -375.115 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.955 local terms energy: -196.313382 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -514.798975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.798975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.798975 (E_RNA) where: Base-Base interactions energy: -333.546 where: short stacking energy: -154.444 Base-Backbone interact. energy: -0.619 local terms energy: -180.633864 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -40.923 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: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -348.001750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.001750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.001750 (E_RNA) where: Base-Base interactions energy: -200.609 where: short stacking energy: -110.304 Base-Backbone interact. energy: 0.788 local terms energy: -148.180632 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -12.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -235.554115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.554115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.554115 (E_RNA) where: Base-Base interactions energy: -93.032 where: short stacking energy: -68.611 Base-Backbone interact. energy: -1.282 local terms energy: -141.239938 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -6.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -195.717577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.717577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.717577 (E_RNA) where: Base-Base interactions energy: -76.511 where: short stacking energy: -46.724 Base-Backbone interact. energy: -2.011 local terms energy: -117.195053 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: 10.942 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: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -749.502970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.502970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.502970 (E_RNA) where: Base-Base interactions energy: -509.238 where: short stacking energy: -231.760 Base-Backbone interact. energy: -0.629 local terms energy: -239.636273 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -69.353 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: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -747.767525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.767525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.767525 (E_RNA) where: Base-Base interactions energy: -504.206 where: short stacking energy: -227.064 Base-Backbone interact. energy: 1.822 local terms energy: -245.383628 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -57.708 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: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -701.060475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.060475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.060475 (E_RNA) where: Base-Base interactions energy: -473.866 where: short stacking energy: -197.381 Base-Backbone interact. energy: -0.119 local terms energy: -227.075992 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -55.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -670.925916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.925916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.925916 (E_RNA) where: Base-Base interactions energy: -449.972 where: short stacking energy: -209.242 Base-Backbone interact. energy: -1.121 local terms energy: -219.833027 where: bonds (distance) C4'-P energy: -51.040 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -63.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -566.124433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.124433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.124433 (E_RNA) where: Base-Base interactions energy: -362.184 where: short stacking energy: -181.025 Base-Backbone interact. energy: -1.557 local terms energy: -202.383691 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -46.318 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: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -555.818577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.818577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.818577 (E_RNA) where: Base-Base interactions energy: -369.851 where: short stacking energy: -168.017 Base-Backbone interact. energy: 0.015 local terms energy: -185.983033 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -521.436987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.436987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.436987 (E_RNA) where: Base-Base interactions energy: -335.687 where: short stacking energy: -156.063 Base-Backbone interact. energy: -0.418 local terms energy: -185.331513 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -344.000842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.000842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.000842 (E_RNA) where: Base-Base interactions energy: -187.375 where: short stacking energy: -101.225 Base-Backbone interact. energy: -1.431 local terms energy: -155.194977 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -12.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -222.573264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.573264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.573264 (E_RNA) where: Base-Base interactions energy: -93.059 where: short stacking energy: -82.342 Base-Backbone interact. energy: 3.189 local terms energy: -132.702576 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: 0.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -198.788292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.788292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.788292 (E_RNA) where: Base-Base interactions energy: -66.944 where: short stacking energy: -62.136 Base-Backbone interact. energy: 1.406 local terms energy: -133.250406 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: 5.771 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: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -753.267301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.267301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.267301 (E_RNA) where: Base-Base interactions energy: -513.780 where: short stacking energy: -223.371 Base-Backbone interact. energy: -0.181 local terms energy: -239.306078 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -66.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -742.706635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.706635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.706635 (E_RNA) where: Base-Base interactions energy: -519.124 where: short stacking energy: -213.922 Base-Backbone interact. energy: -0.297 local terms energy: -223.285922 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -36.322 tors. eta vs tors. theta energy: -58.114 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: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -723.653025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.653025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.653025 (E_RNA) where: Base-Base interactions energy: -500.232 where: short stacking energy: -207.828 Base-Backbone interact. energy: -1.061 local terms energy: -222.360486 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -56.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -664.661096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.661096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.661096 (E_RNA) where: Base-Base interactions energy: -434.900 where: short stacking energy: -192.860 Base-Backbone interact. energy: -0.523 local terms energy: -229.238847 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -54.411 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -59.421 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: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -597.798548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.798548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.798548 (E_RNA) where: Base-Base interactions energy: -400.644 where: short stacking energy: -181.926 Base-Backbone interact. energy: 1.265 local terms energy: -198.419824 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -38.180 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: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -567.331295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.331295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.331295 (E_RNA) where: Base-Base interactions energy: -368.193 where: short stacking energy: -157.371 Base-Backbone interact. energy: -1.378 local terms energy: -197.760575 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -34.603 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: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -524.973446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.973446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.973446 (E_RNA) where: Base-Base interactions energy: -350.893 where: short stacking energy: -183.145 Base-Backbone interact. energy: -0.613 local terms energy: -173.467636 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -343.182426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.182426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.182426 (E_RNA) where: Base-Base interactions energy: -179.427 where: short stacking energy: -117.356 Base-Backbone interact. energy: 0.093 local terms energy: -163.848207 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -18.343 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: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -217.606083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.606083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.606083 (E_RNA) where: Base-Base interactions energy: -88.368 where: short stacking energy: -73.102 Base-Backbone interact. energy: -0.627 local terms energy: -128.611063 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -0.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -225.986593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.986593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.986593 (E_RNA) where: Base-Base interactions energy: -85.861 where: short stacking energy: -72.153 Base-Backbone interact. energy: -0.157 local terms energy: -139.969386 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -2.581 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: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -758.357524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.357524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.357524 (E_RNA) where: Base-Base interactions energy: -507.608 where: short stacking energy: -235.693 Base-Backbone interact. energy: -1.037 local terms energy: -249.712503 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -71.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -740.749595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.749595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.749595 (E_RNA) where: Base-Base interactions energy: -519.327 where: short stacking energy: -227.813 Base-Backbone interact. energy: -1.422 local terms energy: -220.000301 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -39.712 tors. eta vs tors. theta energy: -57.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -698.781023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.781023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.781023 (E_RNA) where: Base-Base interactions energy: -479.976 where: short stacking energy: -199.806 Base-Backbone interact. energy: 0.661 local terms energy: -219.466129 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -50.325 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: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -677.480858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.480858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.480858 (E_RNA) where: Base-Base interactions energy: -452.197 where: short stacking energy: -196.912 Base-Backbone interact. energy: -0.829 local terms energy: -224.455679 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -61.534 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: 134 Temperature: 1.100000 Total energy: -579.424435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.424435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.424435 (E_RNA) where: Base-Base interactions energy: -392.610 where: short stacking energy: -163.357 Base-Backbone interact. energy: -1.932 local terms energy: -184.882489 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -529.248847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.248847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.248847 (E_RNA) where: Base-Base interactions energy: -340.789 where: short stacking energy: -158.704 Base-Backbone interact. energy: -0.076 local terms energy: -188.384052 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -40.117 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: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -482.683762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.683762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.683762 (E_RNA) where: Base-Base interactions energy: -320.704 where: short stacking energy: -136.016 Base-Backbone interact. energy: -0.484 local terms energy: -161.496066 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -36.260 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: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -325.865140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.865140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.865140 (E_RNA) where: Base-Base interactions energy: -173.353 where: short stacking energy: -101.040 Base-Backbone interact. energy: -0.083 local terms energy: -152.429394 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -7.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -214.565742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.565742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.565742 (E_RNA) where: Base-Base interactions energy: -94.386 where: short stacking energy: -60.420 Base-Backbone interact. energy: -1.621 local terms energy: -118.559203 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: 3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -211.283088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.283088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.283088 (E_RNA) where: Base-Base interactions energy: -74.680 where: short stacking energy: -44.823 Base-Backbone interact. energy: 1.732 local terms energy: -138.334997 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: 10.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -763.093080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.093080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.093080 (E_RNA) where: Base-Base interactions energy: -511.101 where: short stacking energy: -231.803 Base-Backbone interact. energy: -0.761 local terms energy: -251.231117 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -70.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -739.974821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.974821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.974821 (E_RNA) where: Base-Base interactions energy: -505.613 where: short stacking energy: -220.945 Base-Backbone interact. energy: -0.510 local terms energy: -233.852260 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -51.464 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -58.777 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: 135 Temperature: 1.000000 Total energy: -703.442983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.442983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.442983 (E_RNA) where: Base-Base interactions energy: -481.147 where: short stacking energy: -208.373 Base-Backbone interact. energy: -1.674 local terms energy: -220.622137 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -57.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -585.766480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.766480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.766480 (E_RNA) where: Base-Base interactions energy: -381.087 where: short stacking energy: -181.738 Base-Backbone interact. energy: -0.733 local terms energy: -203.946457 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -43.841 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: 135 Temperature: 1.100000 Total energy: -665.173643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.173643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.173643 (E_RNA) where: Base-Base interactions energy: -448.645 where: short stacking energy: -216.198 Base-Backbone interact. energy: -1.640 local terms energy: -214.887885 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -63.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -570.926297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.926297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.926297 (E_RNA) where: Base-Base interactions energy: -369.989 where: short stacking energy: -179.117 Base-Backbone interact. energy: -0.061 local terms energy: -200.876312 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -466.113379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.113379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.113379 (E_RNA) where: Base-Base interactions energy: -290.794 where: short stacking energy: -152.402 Base-Backbone interact. energy: 2.666 local terms energy: -177.985211 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -344.546032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.546032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.546032 (E_RNA) where: Base-Base interactions energy: -192.041 where: short stacking energy: -98.240 Base-Backbone interact. energy: -2.039 local terms energy: -150.466042 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -8.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -235.478558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.478558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.478558 (E_RNA) where: Base-Base interactions energy: -105.971 where: short stacking energy: -73.073 Base-Backbone interact. energy: -0.734 local terms energy: -128.772964 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -6.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -199.092101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.092101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.092101 (E_RNA) where: Base-Base interactions energy: -70.670 where: short stacking energy: -50.810 Base-Backbone interact. energy: 2.282 local terms energy: -130.703969 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -34.924 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -780.691889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.691889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.691889 (E_RNA) where: Base-Base interactions energy: -518.407 where: short stacking energy: -249.359 Base-Backbone interact. energy: -0.163 local terms energy: -262.121874 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -80.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -769.872523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.872523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.872523 (E_RNA) where: Base-Base interactions energy: -546.141 where: short stacking energy: -209.560 Base-Backbone interact. energy: 0.132 local terms energy: -223.863459 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -60.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -703.801627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.801627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.801627 (E_RNA) where: Base-Base interactions energy: -484.419 where: short stacking energy: -208.267 Base-Backbone interact. energy: -0.954 local terms energy: -218.428170 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -53.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -594.383766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.383766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.383766 (E_RNA) where: Base-Base interactions energy: -382.060 where: short stacking energy: -174.926 Base-Backbone interact. energy: 0.541 local terms energy: -212.864540 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -641.493805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.493805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.493805 (E_RNA) where: Base-Base interactions energy: -427.269 where: short stacking energy: -189.430 Base-Backbone interact. energy: -1.347 local terms energy: -212.878432 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -60.367 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: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -559.057343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.057343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.057343 (E_RNA) where: Base-Base interactions energy: -386.937 where: short stacking energy: -182.265 Base-Backbone interact. energy: -0.071 local terms energy: -172.050138 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -493.671287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.671287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.671287 (E_RNA) where: Base-Base interactions energy: -307.576 where: short stacking energy: -131.160 Base-Backbone interact. energy: 0.660 local terms energy: -186.755251 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -356.915941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.915941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.915941 (E_RNA) where: Base-Base interactions energy: -196.754 where: short stacking energy: -113.108 Base-Backbone interact. energy: -0.673 local terms energy: -159.488207 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -46.336 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -23.938 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: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -227.628038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.628038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.628038 (E_RNA) where: Base-Base interactions energy: -84.325 where: short stacking energy: -81.014 Base-Backbone interact. energy: -0.767 local terms energy: -142.535722 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -6.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -218.490183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.490183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.490183 (E_RNA) where: Base-Base interactions energy: -96.978 where: short stacking energy: -76.132 Base-Backbone interact. energy: 2.032 local terms energy: -123.544511 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -6.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -763.056225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.056225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.056225 (E_RNA) where: Base-Base interactions energy: -508.691 where: short stacking energy: -238.867 Base-Backbone interact. energy: -0.844 local terms energy: -253.521291 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -73.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -743.360242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.360242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.360242 (E_RNA) where: Base-Base interactions energy: -509.114 where: short stacking energy: -205.309 Base-Backbone interact. energy: 0.334 local terms energy: -234.580265 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -58.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -714.290451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.290451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.290451 (E_RNA) where: Base-Base interactions energy: -492.537 where: short stacking energy: -206.146 Base-Backbone interact. energy: -0.875 local terms energy: -220.878741 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -55.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -664.959880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.959880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.959880 (E_RNA) where: Base-Base interactions energy: -451.966 where: short stacking energy: -204.148 Base-Backbone interact. energy: 0.187 local terms energy: -213.181702 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -60.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -576.024327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.024327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.024327 (E_RNA) where: Base-Base interactions energy: -369.750 where: short stacking energy: -166.635 Base-Backbone interact. energy: -1.020 local terms energy: -205.254382 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -37.370 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: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -546.543608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.543608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.543608 (E_RNA) where: Base-Base interactions energy: -356.238 where: short stacking energy: -169.394 Base-Backbone interact. energy: -0.320 local terms energy: -189.985282 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -40.006 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: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -519.398932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.398932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.398932 (E_RNA) where: Base-Base interactions energy: -330.840 where: short stacking energy: -144.575 Base-Backbone interact. energy: 2.321 local terms energy: -190.879596 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -350.020265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.020265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.020265 (E_RNA) where: Base-Base interactions energy: -182.949 where: short stacking energy: -103.943 Base-Backbone interact. energy: -0.991 local terms energy: -166.080449 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -207.111766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.111766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.111766 (E_RNA) where: Base-Base interactions energy: -66.238 where: short stacking energy: -64.489 Base-Backbone interact. energy: -0.859 local terms energy: -140.015382 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: 12.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -195.391803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.391803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.391803 (E_RNA) where: Base-Base interactions energy: -75.657 where: short stacking energy: -56.961 Base-Backbone interact. energy: 2.325 local terms energy: -122.059587 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -18.878 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: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -763.600698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.600698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.600698 (E_RNA) where: Base-Base interactions energy: -511.781 where: short stacking energy: -236.245 Base-Backbone interact. energy: -1.250 local terms energy: -250.569643 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -72.687 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: 138 Temperature: 0.950000 Total energy: -740.230352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.230352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.230352 (E_RNA) where: Base-Base interactions energy: -504.369 where: short stacking energy: -206.377 Base-Backbone interact. energy: -1.913 local terms energy: -233.948150 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -62.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -720.716419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.716419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.716419 (E_RNA) where: Base-Base interactions energy: -491.489 where: short stacking energy: -197.308 Base-Backbone interact. energy: -0.149 local terms energy: -229.077898 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -58.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -655.931118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.931118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.931118 (E_RNA) where: Base-Base interactions energy: -433.755 where: short stacking energy: -198.877 Base-Backbone interact. energy: -1.071 local terms energy: -221.104959 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -57.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -600.451033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.451033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.451033 (E_RNA) where: Base-Base interactions energy: -403.385 where: short stacking energy: -183.204 Base-Backbone interact. energy: -0.965 local terms energy: -196.100827 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -500.410432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.410432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.410432 (E_RNA) where: Base-Base interactions energy: -303.530 where: short stacking energy: -152.723 Base-Backbone interact. energy: 1.731 local terms energy: -198.611399 where: bonds (distance) C4'-P energy: -51.231 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -34.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -532.592616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.592616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.592616 (E_RNA) where: Base-Base interactions energy: -327.918 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.846 local terms energy: -203.828733 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -45.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -371.480081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.480081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.480081 (E_RNA) where: Base-Base interactions energy: -217.791 where: short stacking energy: -127.183 Base-Backbone interact. energy: -0.694 local terms energy: -152.995081 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -26.463 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: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -229.323867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.323867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.323867 (E_RNA) where: Base-Base interactions energy: -89.863 where: short stacking energy: -75.403 Base-Backbone interact. energy: -0.436 local terms energy: -139.024048 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -2.035 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: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -208.085655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.085655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.085655 (E_RNA) where: Base-Base interactions energy: -70.771 where: short stacking energy: -59.487 Base-Backbone interact. energy: -0.011 local terms energy: -137.303858 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -5.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -766.572658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.572658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.572658 (E_RNA) where: Base-Base interactions energy: -513.650 where: short stacking energy: -233.262 Base-Backbone interact. energy: -0.645 local terms energy: -252.277030 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -72.383 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: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -731.135171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.135171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.135171 (E_RNA) where: Base-Base interactions energy: -491.967 where: short stacking energy: -212.917 Base-Backbone interact. energy: 0.165 local terms energy: -239.333307 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -66.105 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: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -710.722190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.722190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.722190 (E_RNA) where: Base-Base interactions energy: -492.703 where: short stacking energy: -207.711 Base-Backbone interact. energy: 0.062 local terms energy: -218.081752 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -54.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -633.587491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.587491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.587491 (E_RNA) where: Base-Base interactions energy: -399.936 where: short stacking energy: -189.532 Base-Backbone interact. energy: -1.303 local terms energy: -232.348686 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -51.406 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: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -609.795714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.795714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.795714 (E_RNA) where: Base-Base interactions energy: -408.304 where: short stacking energy: -185.280 Base-Backbone interact. energy: -1.698 local terms energy: -199.793312 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -48.626 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: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -558.017842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.017842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.017842 (E_RNA) where: Base-Base interactions energy: -349.060 where: short stacking energy: -153.678 Base-Backbone interact. energy: -0.714 local terms energy: -208.243358 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -484.600753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.600753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.600753 (E_RNA) where: Base-Base interactions energy: -301.793 where: short stacking energy: -151.615 Base-Backbone interact. energy: -2.362 local terms energy: -180.446048 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -52.165 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -28.419 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: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -379.207398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.207398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.207398 (E_RNA) where: Base-Base interactions energy: -208.713 where: short stacking energy: -129.508 Base-Backbone interact. energy: -1.936 local terms energy: -168.559064 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -218.152381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.152381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.152381 (E_RNA) where: Base-Base interactions energy: -75.109 where: short stacking energy: -57.822 Base-Backbone interact. energy: -0.226 local terms energy: -142.817557 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: 7.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -210.579414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.579414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.579414 (E_RNA) where: Base-Base interactions energy: -70.470 where: short stacking energy: -46.765 Base-Backbone interact. energy: 0.965 local terms energy: -141.075014 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: 6.622 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: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -781.319053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.319053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.319053 (E_RNA) where: Base-Base interactions energy: -518.816 where: short stacking energy: -234.782 Base-Backbone interact. energy: 0.722 local terms energy: -263.225161 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -42.579 tors. eta vs tors. theta energy: -69.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -716.264512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.264512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.264512 (E_RNA) where: Base-Base interactions energy: -487.155 where: short stacking energy: -204.896 Base-Backbone interact. energy: -1.402 local terms energy: -227.706971 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -58.969 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: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -700.563923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.563923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.563923 (E_RNA) where: Base-Base interactions energy: -482.156 where: short stacking energy: -198.959 Base-Backbone interact. energy: -1.579 local terms energy: -216.828703 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -51.147 flat angles C4'-P-C4' energy: -48.642 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -48.363 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: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -638.958700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.958700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.958700 (E_RNA) where: Base-Base interactions energy: -427.244 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.164 local terms energy: -211.550756 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -51.353 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: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -549.923520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.923520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.923520 (E_RNA) where: Base-Base interactions energy: -352.554 where: short stacking energy: -164.653 Base-Backbone interact. energy: 2.143 local terms energy: -199.512533 where: bonds (distance) C4'-P energy: -51.476 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -37.384 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: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -558.536452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.536452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.536452 (E_RNA) where: Base-Base interactions energy: -354.499 where: short stacking energy: -179.898 Base-Backbone interact. energy: -0.789 local terms energy: -203.248575 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -49.309 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: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -473.568590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.568590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.568590 (E_RNA) where: Base-Base interactions energy: -303.783 where: short stacking energy: -150.632 Base-Backbone interact. energy: -1.743 local terms energy: -168.042386 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -32.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -382.722699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.722699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.722699 (E_RNA) where: Base-Base interactions energy: -222.726 where: short stacking energy: -112.051 Base-Backbone interact. energy: -0.294 local terms energy: -159.703102 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -28.859 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: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -230.067967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.067967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.067967 (E_RNA) where: Base-Base interactions energy: -110.246 where: short stacking energy: -80.022 Base-Backbone interact. energy: 3.737 local terms energy: -123.559070 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -2.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -220.226738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.226738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.226738 (E_RNA) where: Base-Base interactions energy: -72.517 where: short stacking energy: -60.212 Base-Backbone interact. energy: -0.904 local terms energy: -146.805445 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -7.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -766.590235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.590235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.590235 (E_RNA) where: Base-Base interactions energy: -514.135 where: short stacking energy: -240.233 Base-Backbone interact. energy: -1.658 local terms energy: -250.797865 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -75.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -706.694677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.694677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.694677 (E_RNA) where: Base-Base interactions energy: -478.773 where: short stacking energy: -212.259 Base-Backbone interact. energy: -0.994 local terms energy: -226.927569 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -62.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -708.372442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.372442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.372442 (E_RNA) where: Base-Base interactions energy: -478.266 where: short stacking energy: -211.769 Base-Backbone interact. energy: -0.630 local terms energy: -229.476932 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -60.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -679.140051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.140051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.140051 (E_RNA) where: Base-Base interactions energy: -472.101 where: short stacking energy: -193.838 Base-Backbone interact. energy: -1.775 local terms energy: -205.264134 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -54.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -594.465417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.465417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.465417 (E_RNA) where: Base-Base interactions energy: -381.259 where: short stacking energy: -179.657 Base-Backbone interact. energy: -0.455 local terms energy: -212.751954 where: bonds (distance) C4'-P energy: -48.570 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -564.168847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.168847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.168847 (E_RNA) where: Base-Base interactions energy: -354.627 where: short stacking energy: -181.439 Base-Backbone interact. energy: -0.188 local terms energy: -209.353850 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -46.995 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: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -468.852315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.852315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.852315 (E_RNA) where: Base-Base interactions energy: -309.721 where: short stacking energy: -145.982 Base-Backbone interact. energy: -2.165 local terms energy: -156.966963 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -243.714177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.714177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.714177 (E_RNA) where: Base-Base interactions energy: -104.944 where: short stacking energy: -71.468 Base-Backbone interact. energy: -1.491 local terms energy: -137.279202 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: 4.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -344.934306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.934306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.934306 (E_RNA) where: Base-Base interactions energy: -201.661 where: short stacking energy: -110.392 Base-Backbone interact. energy: -0.875 local terms energy: -142.398967 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -8.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -211.613833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.613833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.613833 (E_RNA) where: Base-Base interactions energy: -75.986 where: short stacking energy: -49.196 Base-Backbone interact. energy: -1.027 local terms energy: -134.600265 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: 5.227 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: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -780.351883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.351883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.351883 (E_RNA) where: Base-Base interactions energy: -532.601 where: short stacking energy: -242.065 Base-Backbone interact. energy: -1.113 local terms energy: -246.637908 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -54.574 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -74.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -730.546683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.546683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.546683 (E_RNA) where: Base-Base interactions energy: -505.552 where: short stacking energy: -217.949 Base-Backbone interact. energy: -2.126 local terms energy: -222.867910 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -61.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -684.881975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.881975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.881975 (E_RNA) where: Base-Base interactions energy: -450.758 where: short stacking energy: -188.056 Base-Backbone interact. energy: -1.596 local terms energy: -232.528614 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -48.144 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: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -675.725646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.725646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.725646 (E_RNA) where: Base-Base interactions energy: -451.223 where: short stacking energy: -172.202 Base-Backbone interact. energy: -2.261 local terms energy: -222.241998 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -57.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -566.563166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.563166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.563166 (E_RNA) where: Base-Base interactions energy: -369.476 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.577 local terms energy: -196.509969 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -551.720040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.720040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.720040 (E_RNA) where: Base-Base interactions energy: -358.247 where: short stacking energy: -159.782 Base-Backbone interact. energy: -0.597 local terms energy: -192.875687 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -479.512287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.512287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.512287 (E_RNA) where: Base-Base interactions energy: -295.472 where: short stacking energy: -138.490 Base-Backbone interact. energy: -0.358 local terms energy: -183.682281 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -30.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -278.276347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.276347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.276347 (E_RNA) where: Base-Base interactions energy: -129.367 where: short stacking energy: -100.191 Base-Backbone interact. energy: 0.840 local terms energy: -149.749507 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -3.293 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: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -333.133288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.133288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.133288 (E_RNA) where: Base-Base interactions energy: -188.363 where: short stacking energy: -107.394 Base-Backbone interact. energy: 1.127 local terms energy: -145.897098 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -204.614040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.614040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.614040 (E_RNA) where: Base-Base interactions energy: -77.289 where: short stacking energy: -57.016 Base-Backbone interact. energy: -1.797 local terms energy: -125.527594 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: 3.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -776.339948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.339948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.339948 (E_RNA) where: Base-Base interactions energy: -522.226 where: short stacking energy: -231.324 Base-Backbone interact. energy: -0.499 local terms energy: -253.615285 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -39.850 tors. eta vs tors. theta energy: -76.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -708.576174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.576174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.576174 (E_RNA) where: Base-Base interactions energy: -484.237 where: short stacking energy: -194.081 Base-Backbone interact. energy: -0.991 local terms energy: -223.348153 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -54.474 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: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -734.588898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.588898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.588898 (E_RNA) where: Base-Base interactions energy: -516.334 where: short stacking energy: -219.787 Base-Backbone interact. energy: 2.238 local terms energy: -220.492967 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -62.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -665.839529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.839529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.839529 (E_RNA) where: Base-Base interactions energy: -453.925 where: short stacking energy: -186.096 Base-Backbone interact. energy: -1.866 local terms energy: -210.048454 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -55.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -576.195532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.195532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.195532 (E_RNA) where: Base-Base interactions energy: -366.534 where: short stacking energy: -175.277 Base-Backbone interact. energy: -1.595 local terms energy: -208.066478 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -48.920 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: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -543.079118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.079118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.079118 (E_RNA) where: Base-Base interactions energy: -356.414 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.223 local terms energy: -186.442595 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -455.693708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.693708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.693708 (E_RNA) where: Base-Base interactions energy: -280.453 where: short stacking energy: -150.099 Base-Backbone interact. energy: 1.380 local terms energy: -176.620903 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -352.728747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.728747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.728747 (E_RNA) where: Base-Base interactions energy: -209.890 where: short stacking energy: -119.323 Base-Backbone interact. energy: 1.231 local terms energy: -144.070041 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -11.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -262.513823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.513823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.513823 (E_RNA) where: Base-Base interactions energy: -115.130 where: short stacking energy: -83.237 Base-Backbone interact. energy: -0.619 local terms energy: -146.765033 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -11.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -210.436252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.436252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.436252 (E_RNA) where: Base-Base interactions energy: -79.762 where: short stacking energy: -67.632 Base-Backbone interact. energy: 1.681 local terms energy: -132.355639 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: 0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -775.183152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.183152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.183152 (E_RNA) where: Base-Base interactions energy: -514.116 where: short stacking energy: -225.895 Base-Backbone interact. energy: -1.227 local terms energy: -259.840192 where: bonds (distance) C4'-P energy: -51.634 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -75.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -687.270859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.270859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.270859 (E_RNA) where: Base-Base interactions energy: -464.428 where: short stacking energy: -179.213 Base-Backbone interact. energy: -1.490 local terms energy: -221.353216 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -47.035 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: 144 Temperature: 1.000000 Total energy: -707.799846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.799846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.799846 (E_RNA) where: Base-Base interactions energy: -500.552 where: short stacking energy: -217.465 Base-Backbone interact. energy: 1.820 local terms energy: -209.068810 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -58.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -637.961617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.961617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.961617 (E_RNA) where: Base-Base interactions energy: -422.001 where: short stacking energy: -176.981 Base-Backbone interact. energy: -2.229 local terms energy: -213.731724 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -47.498 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: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -590.004339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.004339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.004339 (E_RNA) where: Base-Base interactions energy: -385.692 where: short stacking energy: -193.421 Base-Backbone interact. energy: 0.665 local terms energy: -204.977416 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -45.478 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: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -555.602037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.602037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.602037 (E_RNA) where: Base-Base interactions energy: -372.037 where: short stacking energy: -185.593 Base-Backbone interact. energy: -0.368 local terms energy: -183.196881 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -46.654 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: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -452.773176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.773176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.773176 (E_RNA) where: Base-Base interactions energy: -286.124 where: short stacking energy: -124.137 Base-Backbone interact. energy: -2.749 local terms energy: -163.900265 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -318.571221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.571221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.571221 (E_RNA) where: Base-Base interactions energy: -163.291 where: short stacking energy: -106.261 Base-Backbone interact. energy: -0.479 local terms energy: -154.801291 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -14.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -228.042695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.042695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.042695 (E_RNA) where: Base-Base interactions energy: -81.460 where: short stacking energy: -70.938 Base-Backbone interact. energy: -0.777 local terms energy: -145.806222 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -232.105545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.105545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.105545 (E_RNA) where: Base-Base interactions energy: -91.088 where: short stacking energy: -56.981 Base-Backbone interact. energy: -1.659 local terms energy: -139.358244 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: 0.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -771.923534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.923534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.923534 (E_RNA) where: Base-Base interactions energy: -533.173 where: short stacking energy: -247.859 Base-Backbone interact. energy: -0.156 local terms energy: -238.594512 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -76.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -734.711046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.711046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.711046 (E_RNA) where: Base-Base interactions energy: -487.599 where: short stacking energy: -219.951 Base-Backbone interact. energy: -0.332 local terms energy: -246.780255 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -67.321 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: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -691.079914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.079914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.079914 (E_RNA) where: Base-Base interactions energy: -469.441 where: short stacking energy: -197.670 Base-Backbone interact. energy: -1.226 local terms energy: -220.412699 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -54.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -627.219805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.219805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.219805 (E_RNA) where: Base-Base interactions energy: -409.188 where: short stacking energy: -194.246 Base-Backbone interact. energy: -0.168 local terms energy: -217.863918 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -57.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -622.183144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.183144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.183144 (E_RNA) where: Base-Base interactions energy: -419.193 where: short stacking energy: -162.357 Base-Backbone interact. energy: -2.112 local terms energy: -200.877618 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -550.715600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.715600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.715600 (E_RNA) where: Base-Base interactions energy: -348.926 where: short stacking energy: -178.720 Base-Backbone interact. energy: -0.208 local terms energy: -201.582179 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -458.821170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.821170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.821170 (E_RNA) where: Base-Base interactions energy: -283.278 where: short stacking energy: -138.470 Base-Backbone interact. energy: 0.875 local terms energy: -176.417741 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -30.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -320.298914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.298914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.298914 (E_RNA) where: Base-Base interactions energy: -178.541 where: short stacking energy: -83.419 Base-Backbone interact. energy: -0.557 local terms energy: -141.200374 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -4.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -219.515485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.515485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.515485 (E_RNA) where: Base-Base interactions energy: -87.611 where: short stacking energy: -76.008 Base-Backbone interact. energy: -0.088 local terms energy: -131.815809 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -3.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -210.810600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.810600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.810600 (E_RNA) where: Base-Base interactions energy: -84.200 where: short stacking energy: -77.565 Base-Backbone interact. energy: -0.591 local terms energy: -126.019820 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -12.305 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: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -779.586688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.586688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.586688 (E_RNA) where: Base-Base interactions energy: -523.429 where: short stacking energy: -242.689 Base-Backbone interact. energy: -0.532 local terms energy: -255.625391 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -79.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -736.433610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.433610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.433610 (E_RNA) where: Base-Base interactions energy: -492.980 where: short stacking energy: -218.892 Base-Backbone interact. energy: -1.131 local terms energy: -242.322264 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -64.322 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: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -669.064991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.064991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.064991 (E_RNA) where: Base-Base interactions energy: -454.689 where: short stacking energy: -199.589 Base-Backbone interact. energy: -0.141 local terms energy: -214.234852 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -55.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -608.806273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.806273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.806273 (E_RNA) where: Base-Base interactions energy: -401.095 where: short stacking energy: -204.050 Base-Backbone interact. energy: -0.229 local terms energy: -207.481950 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -51.096 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -49.776 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: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -592.330572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.330572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.330572 (E_RNA) where: Base-Base interactions energy: -392.890 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.875 local terms energy: -198.565702 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -553.257412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.257412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.257412 (E_RNA) where: Base-Base interactions energy: -383.794 where: short stacking energy: -173.161 Base-Backbone interact. energy: -0.475 local terms energy: -168.988090 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -472.473508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.473508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.473508 (E_RNA) where: Base-Base interactions energy: -305.519 where: short stacking energy: -138.231 Base-Backbone interact. energy: 0.806 local terms energy: -167.760022 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -48.953 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -304.616154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.616154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.616154 (E_RNA) where: Base-Base interactions energy: -160.142 where: short stacking energy: -92.791 Base-Backbone interact. energy: -0.178 local terms energy: -144.295621 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -5.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -212.848823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.848823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.848823 (E_RNA) where: Base-Base interactions energy: -75.945 where: short stacking energy: -54.592 Base-Backbone interact. energy: -1.005 local terms energy: -135.899047 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -224.867372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.867372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.867372 (E_RNA) where: Base-Base interactions energy: -96.447 where: short stacking energy: -63.864 Base-Backbone interact. energy: -0.504 local terms energy: -127.917102 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: 7.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -769.037774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.037774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.037774 (E_RNA) where: Base-Base interactions energy: -512.603 where: short stacking energy: -247.971 Base-Backbone interact. energy: -0.865 local terms energy: -255.570037 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -73.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -735.054056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.054056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.054056 (E_RNA) where: Base-Base interactions energy: -506.124 where: short stacking energy: -224.915 Base-Backbone interact. energy: 0.005 local terms energy: -228.935057 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -50.681 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -70.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -682.974580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.974580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.974580 (E_RNA) where: Base-Base interactions energy: -457.260 where: short stacking energy: -200.960 Base-Backbone interact. energy: -1.815 local terms energy: -223.898890 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -58.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -654.786880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.786880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.786880 (E_RNA) where: Base-Base interactions energy: -433.035 where: short stacking energy: -184.083 Base-Backbone interact. energy: -1.170 local terms energy: -220.582546 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -47.949 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: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -631.990746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.990746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.990746 (E_RNA) where: Base-Base interactions energy: -408.935 where: short stacking energy: -181.332 Base-Backbone interact. energy: -0.299 local terms energy: -222.757130 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -53.181 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -49.810 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: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -540.876477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.876477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.876477 (E_RNA) where: Base-Base interactions energy: -346.137 where: short stacking energy: -167.663 Base-Backbone interact. energy: -0.228 local terms energy: -194.511154 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -514.936410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.936410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.936410 (E_RNA) where: Base-Base interactions energy: -334.032 where: short stacking energy: -157.654 Base-Backbone interact. energy: 1.017 local terms energy: -181.921767 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -37.772 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: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -323.081319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.081319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.081319 (E_RNA) where: Base-Base interactions energy: -161.319 where: short stacking energy: -99.122 Base-Backbone interact. energy: -0.810 local terms energy: -160.952122 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -27.568 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: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -239.682244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.682244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.682244 (E_RNA) where: Base-Base interactions energy: -102.156 where: short stacking energy: -88.839 Base-Backbone interact. energy: 1.743 local terms energy: -139.269275 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -188.712252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.712252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.712252 (E_RNA) where: Base-Base interactions energy: -53.037 where: short stacking energy: -50.137 Base-Backbone interact. energy: 4.218 local terms energy: -139.892927 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -20.609 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: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -779.133105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.133105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.133105 (E_RNA) where: Base-Base interactions energy: -526.563 where: short stacking energy: -248.478 Base-Backbone interact. energy: -0.342 local terms energy: -252.228118 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -79.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -744.522438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.522438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.522438 (E_RNA) where: Base-Base interactions energy: -497.152 where: short stacking energy: -209.992 Base-Backbone interact. energy: -0.537 local terms energy: -246.833741 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -39.248 tors. eta vs tors. theta energy: -72.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -722.110629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.110629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.110629 (E_RNA) where: Base-Base interactions energy: -486.954 where: short stacking energy: -216.873 Base-Backbone interact. energy: -2.127 local terms energy: -233.028972 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -58.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -647.747578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.747578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.747578 (E_RNA) where: Base-Base interactions energy: -451.469 where: short stacking energy: -203.533 Base-Backbone interact. energy: -0.638 local terms energy: -195.640274 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -54.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -631.653562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.653562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.653562 (E_RNA) where: Base-Base interactions energy: -412.955 where: short stacking energy: -201.300 Base-Backbone interact. energy: 1.507 local terms energy: -220.206064 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -566.833350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.833350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.833350 (E_RNA) where: Base-Base interactions energy: -366.335 where: short stacking energy: -185.684 Base-Backbone interact. energy: -1.045 local terms energy: -199.453351 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -487.291872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.291872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.291872 (E_RNA) where: Base-Base interactions energy: -309.436 where: short stacking energy: -148.697 Base-Backbone interact. energy: 1.436 local terms energy: -179.292294 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -35.280 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: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -313.357175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.357175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.357175 (E_RNA) where: Base-Base interactions energy: -167.962 where: short stacking energy: -93.511 Base-Backbone interact. energy: -0.851 local terms energy: -144.543610 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -11.186 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: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -219.494106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.494106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.494106 (E_RNA) where: Base-Base interactions energy: -79.263 where: short stacking energy: -57.356 Base-Backbone interact. energy: 2.768 local terms energy: -142.999149 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -212.218244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.218244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.218244 (E_RNA) where: Base-Base interactions energy: -77.184 where: short stacking energy: -70.368 Base-Backbone interact. energy: 0.223 local terms energy: -135.256906 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -1.682 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: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -762.702433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.702433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.702433 (E_RNA) where: Base-Base interactions energy: -507.643 where: short stacking energy: -243.918 Base-Backbone interact. energy: -0.840 local terms energy: -254.219178 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -75.678 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: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -749.886034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.886034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.886034 (E_RNA) where: Base-Base interactions energy: -513.995 where: short stacking energy: -235.541 Base-Backbone interact. energy: 1.084 local terms energy: -236.975110 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -55.565 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -68.857 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: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -701.317423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.317423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.317423 (E_RNA) where: Base-Base interactions energy: -462.425 where: short stacking energy: -207.517 Base-Backbone interact. energy: -0.676 local terms energy: -238.216655 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -62.096 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: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -648.967163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.967163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.967163 (E_RNA) where: Base-Base interactions energy: -437.645 where: short stacking energy: -184.087 Base-Backbone interact. energy: -0.161 local terms energy: -211.161543 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -55.243 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: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -623.738374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.738374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.738374 (E_RNA) where: Base-Base interactions energy: -413.247 where: short stacking energy: -190.770 Base-Backbone interact. energy: 0.559 local terms energy: -211.050244 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -51.060 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: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -553.376704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.376704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.376704 (E_RNA) where: Base-Base interactions energy: -348.169 where: short stacking energy: -170.883 Base-Backbone interact. energy: 0.510 local terms energy: -205.717671 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -43.646 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: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -444.465456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.465456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.465456 (E_RNA) where: Base-Base interactions energy: -271.322 where: short stacking energy: -126.539 Base-Backbone interact. energy: -1.399 local terms energy: -171.745026 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -22.096 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: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -302.713298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.713298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.713298 (E_RNA) where: Base-Base interactions energy: -165.396 where: short stacking energy: -99.173 Base-Backbone interact. energy: -0.045 local terms energy: -137.272338 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -22.621 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: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -229.501503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.501503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.501503 (E_RNA) where: Base-Base interactions energy: -80.614 where: short stacking energy: -66.081 Base-Backbone interact. energy: 3.415 local terms energy: -152.302218 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -16.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -209.223858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.223858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.223858 (E_RNA) where: Base-Base interactions energy: -69.590 where: short stacking energy: -69.272 Base-Backbone interact. energy: -1.343 local terms energy: -138.290515 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -17.591 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: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -776.990179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.990179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.990179 (E_RNA) where: Base-Base interactions energy: -516.702 where: short stacking energy: -239.610 Base-Backbone interact. energy: -0.023 local terms energy: -260.264926 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -69.726 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: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -742.349912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.349912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.349912 (E_RNA) where: Base-Base interactions energy: -504.666 where: short stacking energy: -230.205 Base-Backbone interact. energy: -0.467 local terms energy: -237.216593 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -74.144 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: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -707.021609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.021609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.021609 (E_RNA) where: Base-Base interactions energy: -482.629 where: short stacking energy: -194.074 Base-Backbone interact. energy: -0.603 local terms energy: -223.789320 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -653.315130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.315130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.315130 (E_RNA) where: Base-Base interactions energy: -437.305 where: short stacking energy: -183.860 Base-Backbone interact. energy: -0.006 local terms energy: -216.004896 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -620.036646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.036646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.036646 (E_RNA) where: Base-Base interactions energy: -408.606 where: short stacking energy: -188.962 Base-Backbone interact. energy: -0.461 local terms energy: -210.969557 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -49.087 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -52.643 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: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -573.860314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.860314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.860314 (E_RNA) where: Base-Base interactions energy: -361.961 where: short stacking energy: -182.952 Base-Backbone interact. energy: -1.437 local terms energy: -210.462138 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -437.693175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.693175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.693175 (E_RNA) where: Base-Base interactions energy: -257.776 where: short stacking energy: -118.240 Base-Backbone interact. energy: -2.648 local terms energy: -177.269227 where: bonds (distance) C4'-P energy: -49.438 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -28.642 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: 150 Temperature: 1.250000 Total energy: -313.293102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.293102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.293102 (E_RNA) where: Base-Base interactions energy: -155.463 where: short stacking energy: -108.062 Base-Backbone interact. energy: -0.454 local terms energy: -157.376165 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -20.288 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: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -227.441313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.441313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.441313 (E_RNA) where: Base-Base interactions energy: -82.812 where: short stacking energy: -64.636 Base-Backbone interact. energy: -1.024 local terms energy: -143.605402 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -0.353 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: 150 Temperature: 1.350000 Total energy: -228.761579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.761579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.761579 (E_RNA) where: Base-Base interactions energy: -102.866 where: short stacking energy: -68.683 Base-Backbone interact. energy: 2.149 local terms energy: -128.044231 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -38.349 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -6.949 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: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -762.677751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.677751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.677751 (E_RNA) where: Base-Base interactions energy: -502.197 where: short stacking energy: -243.884 Base-Backbone interact. energy: -0.729 local terms energy: -259.751289 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -37.756 tors. eta vs tors. theta energy: -75.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -742.507018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.507018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.507018 (E_RNA) where: Base-Base interactions energy: -493.424 where: short stacking energy: -214.338 Base-Backbone interact. energy: -1.347 local terms energy: -247.735573 where: bonds (distance) C4'-P energy: -52.573 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -47.666 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -72.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -698.355265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.355265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.355265 (E_RNA) where: Base-Base interactions energy: -482.250 where: short stacking energy: -204.040 Base-Backbone interact. energy: -0.578 local terms energy: -215.527689 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -59.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -661.958281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.958281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.958281 (E_RNA) where: Base-Base interactions energy: -446.870 where: short stacking energy: -188.712 Base-Backbone interact. energy: -0.898 local terms energy: -214.190197 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -56.244 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: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -638.430976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.430976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.430976 (E_RNA) where: Base-Base interactions energy: -422.336 where: short stacking energy: -179.343 Base-Backbone interact. energy: -0.048 local terms energy: -216.046345 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -49.571 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: 151 Temperature: 1.150000 Total energy: -545.207998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.207998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.207998 (E_RNA) where: Base-Base interactions energy: -362.078 where: short stacking energy: -173.244 Base-Backbone interact. energy: -1.182 local terms energy: -181.947061 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -45.549 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: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -450.736100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.736100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.736100 (E_RNA) where: Base-Base interactions energy: -291.876 where: short stacking energy: -128.036 Base-Backbone interact. energy: 1.414 local terms energy: -160.274272 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -17.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -343.894482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.894482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.894482 (E_RNA) where: Base-Base interactions energy: -181.754 where: short stacking energy: -109.768 Base-Backbone interact. energy: -0.949 local terms energy: -161.190753 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -28.140 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: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -219.347827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.347827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.347827 (E_RNA) where: Base-Base interactions energy: -77.848 where: short stacking energy: -71.679 Base-Backbone interact. energy: -0.894 local terms energy: -140.605366 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -10.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -221.987361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.987361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.987361 (E_RNA) where: Base-Base interactions energy: -89.604 where: short stacking energy: -77.686 Base-Backbone interact. energy: 1.349 local terms energy: -133.732395 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: 1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -758.861520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.861520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.861520 (E_RNA) where: Base-Base interactions energy: -516.434 where: short stacking energy: -219.587 Base-Backbone interact. energy: -0.886 local terms energy: -241.541016 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -66.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -741.935515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.935515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.935515 (E_RNA) where: Base-Base interactions energy: -486.281 where: short stacking energy: -222.101 Base-Backbone interact. energy: -0.501 local terms energy: -255.153481 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -75.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -709.935757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.935757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.935757 (E_RNA) where: Base-Base interactions energy: -490.306 where: short stacking energy: -199.994 Base-Backbone interact. energy: -1.917 local terms energy: -217.712557 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -60.263 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: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -641.320927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.320927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.320927 (E_RNA) where: Base-Base interactions energy: -423.554 where: short stacking energy: -187.062 Base-Backbone interact. energy: 1.008 local terms energy: -218.775106 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -53.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -646.533184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.533184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.533184 (E_RNA) where: Base-Base interactions energy: -425.159 where: short stacking energy: -194.730 Base-Backbone interact. energy: 0.111 local terms energy: -221.485261 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -554.682122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.682122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.682122 (E_RNA) where: Base-Base interactions energy: -366.150 where: short stacking energy: -182.823 Base-Backbone interact. energy: -1.521 local terms energy: -187.011040 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -412.118550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.118550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.118550 (E_RNA) where: Base-Base interactions energy: -238.634 where: short stacking energy: -129.136 Base-Backbone interact. energy: -0.776 local terms energy: -172.707978 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -27.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -375.987634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.987634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.987634 (E_RNA) where: Base-Base interactions energy: -204.023 where: short stacking energy: -113.385 Base-Backbone interact. energy: -0.990 local terms energy: -170.974665 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -236.166051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.166051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.166051 (E_RNA) where: Base-Base interactions energy: -91.692 where: short stacking energy: -80.320 Base-Backbone interact. energy: -0.324 local terms energy: -144.150200 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -214.530779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.530779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.530779 (E_RNA) where: Base-Base interactions energy: -82.584 where: short stacking energy: -70.741 Base-Backbone interact. energy: -1.399 local terms energy: -130.547610 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -9.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -759.365390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.365390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.365390 (E_RNA) where: Base-Base interactions energy: -507.187 where: short stacking energy: -234.948 Base-Backbone interact. energy: 0.114 local terms energy: -252.292939 where: bonds (distance) C4'-P energy: -49.538 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -73.065 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: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -744.095395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.095395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.095395 (E_RNA) where: Base-Base interactions energy: -493.644 where: short stacking energy: -232.115 Base-Backbone interact. energy: -1.171 local terms energy: -249.280328 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -75.114 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: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -719.538565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.538565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.538565 (E_RNA) where: Base-Base interactions energy: -487.196 where: short stacking energy: -205.269 Base-Backbone interact. energy: -1.149 local terms energy: -231.194148 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -61.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -659.628082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.628082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.628082 (E_RNA) where: Base-Base interactions energy: -431.217 where: short stacking energy: -217.334 Base-Backbone interact. energy: -0.942 local terms energy: -227.469194 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -52.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -647.467478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.467478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.467478 (E_RNA) where: Base-Base interactions energy: -416.662 where: short stacking energy: -188.145 Base-Backbone interact. energy: -0.430 local terms energy: -230.375657 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -65.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -540.928283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.928283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.928283 (E_RNA) where: Base-Base interactions energy: -346.650 where: short stacking energy: -186.989 Base-Backbone interact. energy: -0.615 local terms energy: -193.662707 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -400.794457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.794457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.794457 (E_RNA) where: Base-Base interactions energy: -224.325 where: short stacking energy: -110.707 Base-Backbone interact. energy: -0.806 local terms energy: -175.663822 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -22.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -385.775099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.775099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.775099 (E_RNA) where: Base-Base interactions energy: -213.289 where: short stacking energy: -114.727 Base-Backbone interact. energy: -0.719 local terms energy: -171.767241 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -42.992 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -23.947 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: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -240.552626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.552626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.552626 (E_RNA) where: Base-Base interactions energy: -104.550 where: short stacking energy: -60.559 Base-Backbone interact. energy: 0.888 local terms energy: -136.891358 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -5.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -200.312852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.312852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.312852 (E_RNA) where: Base-Base interactions energy: -75.688 where: short stacking energy: -44.272 Base-Backbone interact. energy: -1.069 local terms energy: -123.555350 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: 8.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -757.081870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.081870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.081870 (E_RNA) where: Base-Base interactions energy: -508.021 where: short stacking energy: -224.043 Base-Backbone interact. energy: -0.625 local terms energy: -248.435765 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -73.896 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: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -751.952095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.952095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.952095 (E_RNA) where: Base-Base interactions energy: -496.707 where: short stacking energy: -241.074 Base-Backbone interact. energy: 0.558 local terms energy: -255.803801 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -76.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -694.899615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.899615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.899615 (E_RNA) where: Base-Base interactions energy: -484.855 where: short stacking energy: -194.177 Base-Backbone interact. energy: -0.897 local terms energy: -209.147209 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -649.010293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.010293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.010293 (E_RNA) where: Base-Base interactions energy: -422.206 where: short stacking energy: -210.893 Base-Backbone interact. energy: -1.699 local terms energy: -225.104809 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -62.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -641.742112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.742112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.742112 (E_RNA) where: Base-Base interactions energy: -405.147 where: short stacking energy: -187.016 Base-Backbone interact. energy: -1.417 local terms energy: -235.178430 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -56.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -539.967314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.967314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.967314 (E_RNA) where: Base-Base interactions energy: -335.263 where: short stacking energy: -173.617 Base-Backbone interact. energy: 0.755 local terms energy: -205.459638 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -44.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -437.369097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.369097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.369097 (E_RNA) where: Base-Base interactions energy: -260.423 where: short stacking energy: -131.869 Base-Backbone interact. energy: 3.785 local terms energy: -180.731130 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -37.288 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: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -339.781379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.781379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.781379 (E_RNA) where: Base-Base interactions energy: -185.693 where: short stacking energy: -100.679 Base-Backbone interact. energy: 2.129 local terms energy: -156.217422 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -11.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -217.353418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.353418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.353418 (E_RNA) where: Base-Base interactions energy: -87.859 where: short stacking energy: -68.865 Base-Backbone interact. energy: 0.540 local terms energy: -130.033908 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -7.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -204.278248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.278248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.278248 (E_RNA) where: Base-Base interactions energy: -72.574 where: short stacking energy: -69.792 Base-Backbone interact. energy: 2.550 local terms energy: -134.253581 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -767.647412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.647412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.647412 (E_RNA) where: Base-Base interactions energy: -516.966 where: short stacking energy: -225.053 Base-Backbone interact. energy: -1.093 local terms energy: -249.588525 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -71.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -743.281409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.281409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.281409 (E_RNA) where: Base-Base interactions energy: -493.805 where: short stacking energy: -215.079 Base-Backbone interact. energy: 1.483 local terms energy: -250.959637 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -55.954 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -67.659 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: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -703.106018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.106018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.106018 (E_RNA) where: Base-Base interactions energy: -482.894 where: short stacking energy: -176.150 Base-Backbone interact. energy: -2.101 local terms energy: -218.111059 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -654.403551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.403551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.403551 (E_RNA) where: Base-Base interactions energy: -440.374 where: short stacking energy: -189.615 Base-Backbone interact. energy: -0.699 local terms energy: -213.330245 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -59.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -625.421351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.421351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.421351 (E_RNA) where: Base-Base interactions energy: -410.096 where: short stacking energy: -181.794 Base-Backbone interact. energy: -0.876 local terms energy: -214.449224 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -523.532790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.532790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.532790 (E_RNA) where: Base-Base interactions energy: -336.653 where: short stacking energy: -145.435 Base-Backbone interact. energy: -1.132 local terms energy: -185.747953 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -423.842387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.842387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.842387 (E_RNA) where: Base-Base interactions energy: -256.990 where: short stacking energy: -125.815 Base-Backbone interact. energy: 0.094 local terms energy: -166.947188 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -351.162018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.162018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.162018 (E_RNA) where: Base-Base interactions energy: -195.085 where: short stacking energy: -121.771 Base-Backbone interact. energy: 0.489 local terms energy: -156.566070 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -23.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -212.187768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.187768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.187768 (E_RNA) where: Base-Base interactions energy: -78.636 where: short stacking energy: -62.704 Base-Backbone interact. energy: 3.751 local terms energy: -137.302698 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: 2.706 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: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -241.927569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.927569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.927569 (E_RNA) where: Base-Base interactions energy: -96.022 where: short stacking energy: -78.493 Base-Backbone interact. energy: 1.259 local terms energy: -147.164743 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -15.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -755.460283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.460283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.460283 (E_RNA) where: Base-Base interactions energy: -494.356 where: short stacking energy: -219.277 Base-Backbone interact. energy: -0.114 local terms energy: -260.990087 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -52.438 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -73.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -756.210414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.210414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.210414 (E_RNA) where: Base-Base interactions energy: -512.607 where: short stacking energy: -234.894 Base-Backbone interact. energy: -1.754 local terms energy: -241.849351 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -72.779 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: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -695.958497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.958497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.958497 (E_RNA) where: Base-Base interactions energy: -470.443 where: short stacking energy: -190.676 Base-Backbone interact. energy: -1.530 local terms energy: -223.985456 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -54.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -633.975924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.975924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.975924 (E_RNA) where: Base-Base interactions energy: -406.584 where: short stacking energy: -195.327 Base-Backbone interact. energy: 0.159 local terms energy: -227.550936 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -59.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -621.333538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.333538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.333538 (E_RNA) where: Base-Base interactions energy: -418.339 where: short stacking energy: -192.175 Base-Backbone interact. energy: -1.216 local terms energy: -201.778520 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -559.821039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.821039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.821039 (E_RNA) where: Base-Base interactions energy: -347.658 where: short stacking energy: -184.722 Base-Backbone interact. energy: 0.391 local terms energy: -212.554071 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -456.646616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.646616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.646616 (E_RNA) where: Base-Base interactions energy: -279.756 where: short stacking energy: -155.513 Base-Backbone interact. energy: -0.649 local terms energy: -176.242267 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -37.101 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: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -349.484208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.484208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.484208 (E_RNA) where: Base-Base interactions energy: -200.961 where: short stacking energy: -109.840 Base-Backbone interact. energy: 1.213 local terms energy: -149.736841 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -13.727 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: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -212.905035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.905035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.905035 (E_RNA) where: Base-Base interactions energy: -86.972 where: short stacking energy: -75.463 Base-Backbone interact. energy: -0.462 local terms energy: -125.470654 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: 7.582 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: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -206.250814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.250814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.250814 (E_RNA) where: Base-Base interactions energy: -80.077 where: short stacking energy: -79.133 Base-Backbone interact. energy: 0.595 local terms energy: -126.768432 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -12.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -768.116641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.116641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.116641 (E_RNA) where: Base-Base interactions energy: -516.153 where: short stacking energy: -222.637 Base-Backbone interact. energy: -0.604 local terms energy: -251.359681 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -72.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -756.572120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.572120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.572120 (E_RNA) where: Base-Base interactions energy: -510.273 where: short stacking energy: -228.773 Base-Backbone interact. energy: -1.486 local terms energy: -244.813189 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -72.966 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: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -675.405756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.405756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.405756 (E_RNA) where: Base-Base interactions energy: -440.105 where: short stacking energy: -188.019 Base-Backbone interact. energy: 0.325 local terms energy: -235.625644 where: bonds (distance) C4'-P energy: -48.175 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -647.905179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.905179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.905179 (E_RNA) where: Base-Base interactions energy: -417.199 where: short stacking energy: -196.008 Base-Backbone interact. energy: -1.363 local terms energy: -229.343464 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -636.608166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.608166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.608166 (E_RNA) where: Base-Base interactions energy: -403.434 where: short stacking energy: -196.710 Base-Backbone interact. energy: 0.200 local terms energy: -233.374391 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -51.292 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -64.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -530.130760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.130760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.130760 (E_RNA) where: Base-Base interactions energy: -326.835 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.263 local terms energy: -203.032450 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -435.118109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.118109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.118109 (E_RNA) where: Base-Base interactions energy: -266.365 where: short stacking energy: -133.975 Base-Backbone interact. energy: -0.576 local terms energy: -168.176778 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -28.558 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: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -355.134953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.134953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.134953 (E_RNA) where: Base-Base interactions energy: -208.702 where: short stacking energy: -119.540 Base-Backbone interact. energy: 2.442 local terms energy: -148.875555 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -14.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -216.889932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.889932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.889932 (E_RNA) where: Base-Base interactions energy: -66.009 where: short stacking energy: -63.413 Base-Backbone interact. energy: -0.591 local terms energy: -150.289599 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: 2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -203.401789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.401789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.401789 (E_RNA) where: Base-Base interactions energy: -74.284 where: short stacking energy: -65.694 Base-Backbone interact. energy: -0.557 local terms energy: -128.560858 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: 4.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -773.481667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.481667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.481667 (E_RNA) where: Base-Base interactions energy: -532.258 where: short stacking energy: -224.807 Base-Backbone interact. energy: -0.318 local terms energy: -240.905960 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -70.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -746.953034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.953034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.953034 (E_RNA) where: Base-Base interactions energy: -513.554 where: short stacking energy: -241.647 Base-Backbone interact. energy: -0.852 local terms energy: -232.547134 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -73.138 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: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -676.244164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.244164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.244164 (E_RNA) where: Base-Base interactions energy: -450.981 where: short stacking energy: -206.333 Base-Backbone interact. energy: -0.973 local terms energy: -224.290640 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -49.041 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: 158 Temperature: 1.050000 Total energy: -646.173984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.173984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.173984 (E_RNA) where: Base-Base interactions energy: -422.001 where: short stacking energy: -197.071 Base-Backbone interact. energy: -1.636 local terms energy: -222.537190 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -38.165 tors. eta vs tors. theta energy: -59.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -617.404959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.404959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.404959 (E_RNA) where: Base-Base interactions energy: -395.941 where: short stacking energy: -173.537 Base-Backbone interact. energy: -1.185 local terms energy: -220.278380 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -50.395 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -61.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -550.918022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.918022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.918022 (E_RNA) where: Base-Base interactions energy: -338.678 where: short stacking energy: -171.881 Base-Backbone interact. energy: -0.214 local terms energy: -212.026265 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -56.180 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: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -410.477640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.477640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.477640 (E_RNA) where: Base-Base interactions energy: -230.888 where: short stacking energy: -122.972 Base-Backbone interact. energy: 4.088 local terms energy: -183.677221 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -25.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -362.349691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.349691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.349691 (E_RNA) where: Base-Base interactions energy: -187.223 where: short stacking energy: -100.393 Base-Backbone interact. energy: 2.204 local terms energy: -177.330729 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -18.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -226.751647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.751647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.751647 (E_RNA) where: Base-Base interactions energy: -87.707 where: short stacking energy: -82.901 Base-Backbone interact. energy: -0.193 local terms energy: -138.852182 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -12.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -212.376817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.376817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.376817 (E_RNA) where: Base-Base interactions energy: -62.625 where: short stacking energy: -59.461 Base-Backbone interact. energy: -1.480 local terms energy: -148.271239 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -4.818 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: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -778.749782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.749782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.749782 (E_RNA) where: Base-Base interactions energy: -527.764 where: short stacking energy: -241.346 Base-Backbone interact. energy: -0.752 local terms energy: -250.233756 where: bonds (distance) C4'-P energy: -52.250 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -70.291 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: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -746.157740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.157740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.157740 (E_RNA) where: Base-Base interactions energy: -512.107 where: short stacking energy: -231.945 Base-Backbone interact. energy: -2.237 local terms energy: -231.813475 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -73.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -686.371134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.371134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.371134 (E_RNA) where: Base-Base interactions energy: -457.349 where: short stacking energy: -206.048 Base-Backbone interact. energy: -0.275 local terms energy: -228.747247 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -54.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -627.161238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.161238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.161238 (E_RNA) where: Base-Base interactions energy: -411.333 where: short stacking energy: -198.290 Base-Backbone interact. energy: -1.883 local terms energy: -213.944576 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -591.378130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.378130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.378130 (E_RNA) where: Base-Base interactions energy: -364.404 where: short stacking energy: -177.658 Base-Backbone interact. energy: -0.440 local terms energy: -226.533747 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -55.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -568.908863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.908863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.908863 (E_RNA) where: Base-Base interactions energy: -355.974 where: short stacking energy: -166.982 Base-Backbone interact. energy: -0.888 local terms energy: -212.046923 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -56.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -419.819508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.819508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.819508 (E_RNA) where: Base-Base interactions energy: -252.600 where: short stacking energy: -124.846 Base-Backbone interact. energy: 3.994 local terms energy: -171.213934 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -25.662 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: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -373.176206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.176206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.176206 (E_RNA) where: Base-Base interactions energy: -204.073 where: short stacking energy: -112.380 Base-Backbone interact. energy: -1.085 local terms energy: -168.017745 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -210.438976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.438976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.438976 (E_RNA) where: Base-Base interactions energy: -80.095 where: short stacking energy: -59.733 Base-Backbone interact. energy: -0.914 local terms energy: -129.429982 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -23.626 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: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -207.093819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.093819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.093819 (E_RNA) where: Base-Base interactions energy: -92.961 where: short stacking energy: -68.798 Base-Backbone interact. energy: 0.726 local terms energy: -114.859196 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: 3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -774.175962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.175962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.175962 (E_RNA) where: Base-Base interactions energy: -520.490 where: short stacking energy: -228.180 Base-Backbone interact. energy: -0.098 local terms energy: -253.587808 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -41.367 tors. eta vs tors. theta energy: -74.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -763.599824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.599824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.599824 (E_RNA) where: Base-Base interactions energy: -519.403 where: short stacking energy: -253.389 Base-Backbone interact. energy: -0.551 local terms energy: -243.646526 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -77.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -658.892446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.892446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.892446 (E_RNA) where: Base-Base interactions energy: -434.141 where: short stacking energy: -192.813 Base-Backbone interact. energy: -1.081 local terms energy: -223.670247 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -646.712400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.712400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.712400 (E_RNA) where: Base-Base interactions energy: -423.032 where: short stacking energy: -197.137 Base-Backbone interact. energy: -1.430 local terms energy: -222.249620 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -593.201091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.201091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.201091 (E_RNA) where: Base-Base interactions energy: -395.426 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.703 local terms energy: -197.072446 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -43.236 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: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -519.724789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.724789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.724789 (E_RNA) where: Base-Base interactions energy: -317.548 where: short stacking energy: -170.758 Base-Backbone interact. energy: -1.574 local terms energy: -200.603131 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -416.802474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.802474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.802474 (E_RNA) where: Base-Base interactions energy: -247.707 where: short stacking energy: -143.024 Base-Backbone interact. energy: -1.605 local terms energy: -167.491065 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -343.425138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.425138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.425138 (E_RNA) where: Base-Base interactions energy: -187.769 where: short stacking energy: -108.207 Base-Backbone interact. energy: -0.416 local terms energy: -155.240892 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -19.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -224.033739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.033739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.033739 (E_RNA) where: Base-Base interactions energy: -71.531 where: short stacking energy: -69.266 Base-Backbone interact. energy: -0.975 local terms energy: -151.527300 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -212.243178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.243178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.243178 (E_RNA) where: Base-Base interactions energy: -78.222 where: short stacking energy: -66.210 Base-Backbone interact. energy: -0.611 local terms energy: -133.410222 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -0.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -767.026804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.026804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.026804 (E_RNA) where: Base-Base interactions energy: -519.090 where: short stacking energy: -232.180 Base-Backbone interact. energy: -0.510 local terms energy: -247.426749 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -74.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -764.326394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.326394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.326394 (E_RNA) where: Base-Base interactions energy: -514.032 where: short stacking energy: -232.919 Base-Backbone interact. energy: -1.113 local terms energy: -249.181730 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -81.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -681.896119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.896119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.896119 (E_RNA) where: Base-Base interactions energy: -460.723 where: short stacking energy: -201.706 Base-Backbone interact. energy: -1.723 local terms energy: -219.450470 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -54.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -630.082457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.082457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.082457 (E_RNA) where: Base-Base interactions energy: -424.575 where: short stacking energy: -181.539 Base-Backbone interact. energy: -1.121 local terms energy: -204.386865 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -609.530998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.530998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.530998 (E_RNA) where: Base-Base interactions energy: -408.064 where: short stacking energy: -184.791 Base-Backbone interact. energy: -0.681 local terms energy: -200.785769 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -506.404121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.404121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.404121 (E_RNA) where: Base-Base interactions energy: -309.988 where: short stacking energy: -161.412 Base-Backbone interact. energy: -2.826 local terms energy: -193.589433 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -411.678277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.678277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.678277 (E_RNA) where: Base-Base interactions energy: -232.668 where: short stacking energy: -128.581 Base-Backbone interact. energy: 1.618 local terms energy: -180.627556 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -21.899 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: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -340.161099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.161099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.161099 (E_RNA) where: Base-Base interactions energy: -184.988 where: short stacking energy: -115.921 Base-Backbone interact. energy: -1.793 local terms energy: -153.380137 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -20.505 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: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -218.740510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.740510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.740510 (E_RNA) where: Base-Base interactions energy: -99.625 where: short stacking energy: -95.982 Base-Backbone interact. energy: -0.767 local terms energy: -118.349157 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -21.626 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: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -223.995173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.995173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.995173 (E_RNA) where: Base-Base interactions energy: -109.134 where: short stacking energy: -57.695 Base-Backbone interact. energy: 2.151 local terms energy: -117.012324 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -23.718 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: 162 Temperature: 0.900000 Total energy: -761.861375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.861375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.861375 (E_RNA) where: Base-Base interactions energy: -503.347 where: short stacking energy: -229.145 Base-Backbone interact. energy: -0.637 local terms energy: -257.876429 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -42.986 tors. eta vs tors. theta energy: -73.480 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: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -771.541685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.541685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.541685 (E_RNA) where: Base-Base interactions energy: -513.796 where: short stacking energy: -234.414 Base-Backbone interact. energy: -0.032 local terms energy: -257.713870 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -41.002 tors. eta vs tors. theta energy: -74.855 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: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -679.039264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.039264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.039264 (E_RNA) where: Base-Base interactions energy: -463.048 where: short stacking energy: -200.464 Base-Backbone interact. energy: -1.051 local terms energy: -214.939624 where: bonds (distance) C4'-P energy: -50.034 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -610.820828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.820828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.820828 (E_RNA) where: Base-Base interactions energy: -412.838 where: short stacking energy: -168.836 Base-Backbone interact. energy: -2.004 local terms energy: -195.978538 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -600.732648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.732648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.732648 (E_RNA) where: Base-Base interactions energy: -398.999 where: short stacking energy: -169.132 Base-Backbone interact. energy: -1.010 local terms energy: -200.722960 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -524.485425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.485425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.485425 (E_RNA) where: Base-Base interactions energy: -322.987 where: short stacking energy: -177.794 Base-Backbone interact. energy: -0.654 local terms energy: -200.844518 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -408.838384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.838384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.838384 (E_RNA) where: Base-Base interactions energy: -234.200 where: short stacking energy: -127.675 Base-Backbone interact. energy: -2.579 local terms energy: -172.058785 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -19.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -357.685864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.685864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.685864 (E_RNA) where: Base-Base interactions energy: -187.916 where: short stacking energy: -112.549 Base-Backbone interact. energy: 0.875 local terms energy: -170.644923 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -23.576 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: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -239.450872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.450872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.450872 (E_RNA) where: Base-Base interactions energy: -102.350 where: short stacking energy: -80.565 Base-Backbone interact. energy: -0.943 local terms energy: -136.157493 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -195.860404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.860404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.860404 (E_RNA) where: Base-Base interactions energy: -73.685 where: short stacking energy: -66.139 Base-Backbone interact. energy: 5.204 local terms energy: -127.379450 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -23.142 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: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -761.830662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.830662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.830662 (E_RNA) where: Base-Base interactions energy: -524.578 where: short stacking energy: -213.590 Base-Backbone interact. energy: -0.992 local terms energy: -236.260902 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -63.919 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: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -763.987887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.987887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.987887 (E_RNA) where: Base-Base interactions energy: -512.449 where: short stacking energy: -237.410 Base-Backbone interact. energy: -0.282 local terms energy: -251.257269 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -39.260 tors. eta vs tors. theta energy: -73.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -698.166353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.166353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.166353 (E_RNA) where: Base-Base interactions energy: -471.228 where: short stacking energy: -184.409 Base-Backbone interact. energy: -2.680 local terms energy: -224.257511 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -57.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -624.720269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.720269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.720269 (E_RNA) where: Base-Base interactions energy: -405.860 where: short stacking energy: -185.451 Base-Backbone interact. energy: -1.349 local terms energy: -217.510955 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -53.297 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: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -600.643325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.643325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.643325 (E_RNA) where: Base-Base interactions energy: -390.989 where: short stacking energy: -190.151 Base-Backbone interact. energy: -0.115 local terms energy: -209.538722 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -507.674149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.674149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.674149 (E_RNA) where: Base-Base interactions energy: -305.896 where: short stacking energy: -157.868 Base-Backbone interact. energy: 0.276 local terms energy: -202.054580 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -36.063 tors. eta vs tors. theta energy: -43.492 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: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -434.079485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.079485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.079485 (E_RNA) where: Base-Base interactions energy: -261.353 where: short stacking energy: -136.447 Base-Backbone interact. energy: -0.394 local terms energy: -172.332686 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -351.897694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.897694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.897694 (E_RNA) where: Base-Base interactions energy: -217.434 where: short stacking energy: -125.389 Base-Backbone interact. energy: 0.875 local terms energy: -135.339449 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -11.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -223.265033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.265033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.265033 (E_RNA) where: Base-Base interactions energy: -99.025 where: short stacking energy: -68.682 Base-Backbone interact. energy: -0.131 local terms energy: -124.109638 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: 4.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -205.312042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.312042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.312042 (E_RNA) where: Base-Base interactions energy: -66.470 where: short stacking energy: -58.336 Base-Backbone interact. energy: 1.049 local terms energy: -139.891064 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -5.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -767.560783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.560783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.560783 (E_RNA) where: Base-Base interactions energy: -517.426 where: short stacking energy: -230.577 Base-Backbone interact. energy: -1.286 local terms energy: -248.848832 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -42.759 tors. eta vs tors. theta energy: -72.105 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: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -731.893127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.893127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.893127 (E_RNA) where: Base-Base interactions energy: -496.742 where: short stacking energy: -224.751 Base-Backbone interact. energy: 1.275 local terms energy: -236.426395 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -64.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -690.347412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.347412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.347412 (E_RNA) where: Base-Base interactions energy: -466.094 where: short stacking energy: -194.666 Base-Backbone interact. energy: -2.413 local terms energy: -221.839497 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -49.032 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: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -634.310306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.310306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.310306 (E_RNA) where: Base-Base interactions energy: -429.333 where: short stacking energy: -198.630 Base-Backbone interact. energy: 0.362 local terms energy: -205.338490 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -583.574968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.574968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.574968 (E_RNA) where: Base-Base interactions energy: -380.596 where: short stacking energy: -168.181 Base-Backbone interact. energy: -1.550 local terms energy: -201.428429 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -46.738 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -45.951 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: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -524.468909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.468909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.468909 (E_RNA) where: Base-Base interactions energy: -334.983 where: short stacking energy: -148.327 Base-Backbone interact. energy: -1.876 local terms energy: -187.610249 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -435.047498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.047498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.047498 (E_RNA) where: Base-Base interactions energy: -260.709 where: short stacking energy: -127.184 Base-Backbone interact. energy: -0.532 local terms energy: -173.806480 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -343.169099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.169099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.169099 (E_RNA) where: Base-Base interactions energy: -179.870 where: short stacking energy: -113.979 Base-Backbone interact. energy: -1.873 local terms energy: -161.425872 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -221.265708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.265708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.265708 (E_RNA) where: Base-Base interactions energy: -79.876 where: short stacking energy: -77.290 Base-Backbone interact. energy: 0.532 local terms energy: -141.922196 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -22.039 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: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -205.140752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.140752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.140752 (E_RNA) where: Base-Base interactions energy: -71.711 where: short stacking energy: -57.482 Base-Backbone interact. energy: -1.277 local terms energy: -132.152455 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -1.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -784.582288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.582288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.582288 (E_RNA) where: Base-Base interactions energy: -537.897 where: short stacking energy: -239.318 Base-Backbone interact. energy: -0.953 local terms energy: -245.733059 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -39.117 tors. eta vs tors. theta energy: -72.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -744.239906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.239906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.239906 (E_RNA) where: Base-Base interactions energy: -480.443 where: short stacking energy: -218.027 Base-Backbone interact. energy: -2.009 local terms energy: -261.787885 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -55.879 flat angles C4'-P-C4' energy: -50.877 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -69.934 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: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -713.708516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.708516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.708516 (E_RNA) where: Base-Base interactions energy: -482.296 where: short stacking energy: -199.749 Base-Backbone interact. energy: -2.592 local terms energy: -228.820579 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -635.667782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.667782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.667782 (E_RNA) where: Base-Base interactions energy: -414.817 where: short stacking energy: -185.930 Base-Backbone interact. energy: -0.361 local terms energy: -220.489694 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -558.417627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.417627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.417627 (E_RNA) where: Base-Base interactions energy: -349.594 where: short stacking energy: -159.771 Base-Backbone interact. energy: -1.426 local terms energy: -207.397709 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -42.890 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: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -466.796623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.796623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.796623 (E_RNA) where: Base-Base interactions energy: -274.971 where: short stacking energy: -150.045 Base-Backbone interact. energy: 2.155 local terms energy: -193.980631 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -28.043 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: 165 Temperature: 1.200000 Total energy: -420.595578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.595578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.595578 (E_RNA) where: Base-Base interactions energy: -256.373 where: short stacking energy: -143.941 Base-Backbone interact. energy: 1.879 local terms energy: -166.101956 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -26.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -350.727756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.727756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.727756 (E_RNA) where: Base-Base interactions energy: -186.995 where: short stacking energy: -120.160 Base-Backbone interact. energy: -0.319 local terms energy: -163.413783 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -211.133990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.133990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.133990 (E_RNA) where: Base-Base interactions energy: -76.510 where: short stacking energy: -71.332 Base-Backbone interact. energy: -0.541 local terms energy: -134.083105 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -3.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -194.464906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.464906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.464906 (E_RNA) where: Base-Base interactions energy: -73.489 where: short stacking energy: -53.329 Base-Backbone interact. energy: -1.699 local terms energy: -119.277225 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: 1.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -761.405460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.405460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.405460 (E_RNA) where: Base-Base interactions energy: -509.633 where: short stacking energy: -230.171 Base-Backbone interact. energy: -1.623 local terms energy: -250.149646 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -69.542 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: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -736.624787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.624787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.624787 (E_RNA) where: Base-Base interactions energy: -500.554 where: short stacking energy: -218.320 Base-Backbone interact. energy: -0.197 local terms energy: -235.874591 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -65.360 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: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -701.358003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.358003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.358003 (E_RNA) where: Base-Base interactions energy: -471.223 where: short stacking energy: -210.976 Base-Backbone interact. energy: -2.294 local terms energy: -227.840838 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -52.570 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -57.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -649.927266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.927266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.927266 (E_RNA) where: Base-Base interactions energy: -439.755 where: short stacking energy: -197.974 Base-Backbone interact. energy: -1.085 local terms energy: -209.087252 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -54.844 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -58.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -554.460508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.460508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.460508 (E_RNA) where: Base-Base interactions energy: -368.070 where: short stacking energy: -173.206 Base-Backbone interact. energy: -2.661 local terms energy: -183.729151 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -40.325 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: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -499.418722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.418722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.418722 (E_RNA) where: Base-Base interactions energy: -299.727 where: short stacking energy: -163.322 Base-Backbone interact. energy: -1.431 local terms energy: -198.260971 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -41.487 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: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -413.692998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.692998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.692998 (E_RNA) where: Base-Base interactions energy: -234.103 where: short stacking energy: -125.827 Base-Backbone interact. energy: -0.514 local terms energy: -179.075822 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -36.928 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: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -319.164127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.164127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.164127 (E_RNA) where: Base-Base interactions energy: -170.483 where: short stacking energy: -80.561 Base-Backbone interact. energy: -1.722 local terms energy: -146.958981 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -234.019238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.019238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.019238 (E_RNA) where: Base-Base interactions energy: -95.651 where: short stacking energy: -75.568 Base-Backbone interact. energy: 0.252 local terms energy: -138.619731 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -5.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -199.044346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.044346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.044346 (E_RNA) where: Base-Base interactions energy: -60.526 where: short stacking energy: -53.017 Base-Backbone interact. energy: -0.620 local terms energy: -137.898890 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: 0.894 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: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -782.581494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.581494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.581494 (E_RNA) where: Base-Base interactions energy: -526.177 where: short stacking energy: -223.430 Base-Backbone interact. energy: -1.164 local terms energy: -255.240840 where: bonds (distance) C4'-P energy: -54.474 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -36.517 tors. eta vs tors. theta energy: -66.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -752.691729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.691729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.691729 (E_RNA) where: Base-Base interactions energy: -496.676 where: short stacking energy: -223.623 Base-Backbone interact. energy: -1.319 local terms energy: -254.696632 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -72.649 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: 167 Temperature: 1.000000 Total energy: -695.000834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.000834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.000834 (E_RNA) where: Base-Base interactions energy: -485.455 where: short stacking energy: -204.213 Base-Backbone interact. energy: -1.356 local terms energy: -208.190006 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -656.793367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.793367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.793367 (E_RNA) where: Base-Base interactions energy: -429.821 where: short stacking energy: -191.653 Base-Backbone interact. energy: -1.682 local terms energy: -225.289742 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -58.132 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: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -563.000993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.000993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.000993 (E_RNA) where: Base-Base interactions energy: -351.507 where: short stacking energy: -154.242 Base-Backbone interact. energy: -3.444 local terms energy: -208.050296 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -43.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -450.459456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.459456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.459456 (E_RNA) where: Base-Base interactions energy: -260.679 where: short stacking energy: -132.126 Base-Backbone interact. energy: -1.983 local terms energy: -187.797507 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -463.186593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.186593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.186593 (E_RNA) where: Base-Base interactions energy: -289.400 where: short stacking energy: -137.727 Base-Backbone interact. energy: -0.856 local terms energy: -172.930662 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -29.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -373.543976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.543976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.543976 (E_RNA) where: Base-Base interactions energy: -224.100 where: short stacking energy: -113.608 Base-Backbone interact. energy: -1.110 local terms energy: -148.334679 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -22.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -211.747998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.747998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.747998 (E_RNA) where: Base-Base interactions energy: -72.241 where: short stacking energy: -59.432 Base-Backbone interact. energy: -0.951 local terms energy: -138.555459 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: 7.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -239.448413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.448413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.448413 (E_RNA) where: Base-Base interactions energy: -100.065 where: short stacking energy: -75.251 Base-Backbone interact. energy: 2.104 local terms energy: -141.487495 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -20.177 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: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -768.635550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.635550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.635550 (E_RNA) where: Base-Base interactions energy: -517.969 where: short stacking energy: -232.295 Base-Backbone interact. energy: -0.854 local terms energy: -249.812805 where: bonds (distance) C4'-P energy: -49.972 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -76.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -734.833336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.833336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.833336 (E_RNA) where: Base-Base interactions energy: -488.022 where: short stacking energy: -216.156 Base-Backbone interact. energy: -1.148 local terms energy: -245.663572 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -75.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -681.641822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.641822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.641822 (E_RNA) where: Base-Base interactions energy: -466.164 where: short stacking energy: -205.620 Base-Backbone interact. energy: 0.736 local terms energy: -216.213569 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -53.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -655.009646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.009646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.009646 (E_RNA) where: Base-Base interactions energy: -458.576 where: short stacking energy: -177.790 Base-Backbone interact. energy: -1.400 local terms energy: -195.033304 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -575.460498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.460498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.460498 (E_RNA) where: Base-Base interactions energy: -378.862 where: short stacking energy: -159.846 Base-Backbone interact. energy: -1.088 local terms energy: -195.510098 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -456.134811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.134811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.134811 (E_RNA) where: Base-Base interactions energy: -271.071 where: short stacking energy: -141.405 Base-Backbone interact. energy: -1.693 local terms energy: -183.370845 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -31.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -443.409664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.409664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.409664 (E_RNA) where: Base-Base interactions energy: -277.645 where: short stacking energy: -140.027 Base-Backbone interact. energy: -1.433 local terms energy: -164.331308 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -378.600551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.600551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.600551 (E_RNA) where: Base-Base interactions energy: -214.835 where: short stacking energy: -120.413 Base-Backbone interact. energy: -0.800 local terms energy: -162.964917 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -229.189172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.189172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.189172 (E_RNA) where: Base-Base interactions energy: -96.262 where: short stacking energy: -66.655 Base-Backbone interact. energy: -0.195 local terms energy: -132.732658 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -200.141814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.141814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.141814 (E_RNA) where: Base-Base interactions energy: -67.878 where: short stacking energy: -53.804 Base-Backbone interact. energy: 0.201 local terms energy: -132.464976 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -14.743 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: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -752.086760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.086760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.086760 (E_RNA) where: Base-Base interactions energy: -509.963 where: short stacking energy: -232.453 Base-Backbone interact. energy: -0.115 local terms energy: -242.009392 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -67.818 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: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -731.142590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.142590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.142590 (E_RNA) where: Base-Base interactions energy: -500.832 where: short stacking energy: -224.181 Base-Backbone interact. energy: -0.085 local terms energy: -230.226389 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -70.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -675.680104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.680104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.680104 (E_RNA) where: Base-Base interactions energy: -451.772 where: short stacking energy: -208.996 Base-Backbone interact. energy: -0.201 local terms energy: -223.707593 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -51.258 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: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -683.712295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.712295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.712295 (E_RNA) where: Base-Base interactions energy: -468.074 where: short stacking energy: -190.190 Base-Backbone interact. energy: -0.973 local terms energy: -214.664649 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -49.348 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: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -535.572229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.572229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.572229 (E_RNA) where: Base-Base interactions energy: -329.567 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.619 local terms energy: -205.386504 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -521.384916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.384916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.384916 (E_RNA) where: Base-Base interactions energy: -314.996 where: short stacking energy: -154.980 Base-Backbone interact. energy: -0.393 local terms energy: -205.996219 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -37.603 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: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -441.606510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.606510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.606510 (E_RNA) where: Base-Base interactions energy: -277.587 where: short stacking energy: -157.991 Base-Backbone interact. energy: 2.032 local terms energy: -166.051331 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -397.621913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.621913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.621913 (E_RNA) where: Base-Base interactions energy: -221.983 where: short stacking energy: -115.118 Base-Backbone interact. energy: -1.065 local terms energy: -174.573766 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -235.367305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.367305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.367305 (E_RNA) where: Base-Base interactions energy: -106.369 where: short stacking energy: -87.250 Base-Backbone interact. energy: -0.829 local terms energy: -128.169807 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -3.393 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: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -213.973247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.973247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.973247 (E_RNA) where: Base-Base interactions energy: -79.280 where: short stacking energy: -70.564 Base-Backbone interact. energy: 1.780 local terms energy: -136.473182 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: 2.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -761.942934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.942934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.942934 (E_RNA) where: Base-Base interactions energy: -514.190 where: short stacking energy: -226.254 Base-Backbone interact. energy: -0.351 local terms energy: -247.402025 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -73.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -749.877780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.877780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.877780 (E_RNA) where: Base-Base interactions energy: -497.011 where: short stacking energy: -231.340 Base-Backbone interact. energy: -0.249 local terms energy: -252.617415 where: bonds (distance) C4'-P energy: -51.448 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -68.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -686.557965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.557965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.557965 (E_RNA) where: Base-Base interactions energy: -467.127 where: short stacking energy: -195.832 Base-Backbone interact. energy: -2.304 local terms energy: -217.126992 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -56.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -672.068366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.068366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.068366 (E_RNA) where: Base-Base interactions energy: -458.076 where: short stacking energy: -212.306 Base-Backbone interact. energy: -0.899 local terms energy: -213.093074 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -60.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -539.193615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.193615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.193615 (E_RNA) where: Base-Base interactions energy: -343.829 where: short stacking energy: -150.420 Base-Backbone interact. energy: -1.498 local terms energy: -193.866161 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -32.386 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: 170 Temperature: 1.150000 Total energy: -554.008871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.008871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.008871 (E_RNA) where: Base-Base interactions energy: -356.649 where: short stacking energy: -173.954 Base-Backbone interact. energy: -0.531 local terms energy: -196.828917 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -400.721509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.721509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.721509 (E_RNA) where: Base-Base interactions energy: -244.138 where: short stacking energy: -113.133 Base-Backbone interact. energy: 1.203 local terms energy: -157.786598 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -16.586 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: 170 Temperature: 1.250000 Total energy: -331.278367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.278367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.278367 (E_RNA) where: Base-Base interactions energy: -183.954 where: short stacking energy: -99.095 Base-Backbone interact. energy: -0.570 local terms energy: -146.754557 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -11.555 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: 170 Temperature: 1.300000 Total energy: -223.861439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.861439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.861439 (E_RNA) where: Base-Base interactions energy: -76.476 where: short stacking energy: -66.080 Base-Backbone interact. energy: 0.729 local terms energy: -148.114495 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -4.869 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: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -206.054125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.054125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.054125 (E_RNA) where: Base-Base interactions energy: -86.842 where: short stacking energy: -72.906 Base-Backbone interact. energy: -0.457 local terms energy: -118.755304 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -3.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -769.205568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.205568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.205568 (E_RNA) where: Base-Base interactions energy: -515.966 where: short stacking energy: -239.366 Base-Backbone interact. energy: -1.601 local terms energy: -251.638486 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -77.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -747.701043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.701043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.701043 (E_RNA) where: Base-Base interactions energy: -491.524 where: short stacking energy: -200.169 Base-Backbone interact. energy: -1.293 local terms energy: -254.883641 where: bonds (distance) C4'-P energy: -53.107 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -68.089 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: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -667.452636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.452636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.452636 (E_RNA) where: Base-Base interactions energy: -459.642 where: short stacking energy: -199.182 Base-Backbone interact. energy: -0.602 local terms energy: -207.208459 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -49.026 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: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -659.249000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.249000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.249000 (E_RNA) where: Base-Base interactions energy: -445.683 where: short stacking energy: -204.852 Base-Backbone interact. energy: -1.125 local terms energy: -212.441091 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -59.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -556.430253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.430253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.430253 (E_RNA) where: Base-Base interactions energy: -345.162 where: short stacking energy: -154.482 Base-Backbone interact. energy: -0.766 local terms energy: -210.503200 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -46.296 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -516.280483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.280483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.280483 (E_RNA) where: Base-Base interactions energy: -327.226 where: short stacking energy: -149.706 Base-Backbone interact. energy: -0.528 local terms energy: -188.525574 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -33.118 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: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -436.452456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.452456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.452456 (E_RNA) where: Base-Base interactions energy: -256.573 where: short stacking energy: -113.945 Base-Backbone interact. energy: 1.157 local terms energy: -181.035894 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -373.802122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.802122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.802122 (E_RNA) where: Base-Base interactions energy: -183.770 where: short stacking energy: -108.380 Base-Backbone interact. energy: -0.121 local terms energy: -189.910464 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -30.140 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: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -224.874098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.874098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.874098 (E_RNA) where: Base-Base interactions energy: -79.589 where: short stacking energy: -78.360 Base-Backbone interact. energy: -0.395 local terms energy: -144.890730 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: 4.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -208.689246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.689246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.689246 (E_RNA) where: Base-Base interactions energy: -68.290 where: short stacking energy: -41.900 Base-Backbone interact. energy: -0.414 local terms energy: -139.984608 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: 3.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -743.819357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.819357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.819357 (E_RNA) where: Base-Base interactions energy: -515.657 where: short stacking energy: -228.672 Base-Backbone interact. energy: -1.041 local terms energy: -227.121522 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -64.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -740.820383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.820383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.820383 (E_RNA) where: Base-Base interactions energy: -502.846 where: short stacking energy: -225.558 Base-Backbone interact. energy: -1.036 local terms energy: -236.938078 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -61.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -711.088789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.088789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.088789 (E_RNA) where: Base-Base interactions energy: -476.391 where: short stacking energy: -223.460 Base-Backbone interact. energy: -1.128 local terms energy: -233.569285 where: bonds (distance) C4'-P energy: -53.200 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -60.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -676.923754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.923754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.923754 (E_RNA) where: Base-Base interactions energy: -467.630 where: short stacking energy: -198.517 Base-Backbone interact. energy: 1.101 local terms energy: -210.394380 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -57.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -545.131667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.131667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.131667 (E_RNA) where: Base-Base interactions energy: -377.247 where: short stacking energy: -178.939 Base-Backbone interact. energy: -0.731 local terms energy: -167.153504 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -514.619374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.619374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.619374 (E_RNA) where: Base-Base interactions energy: -320.872 where: short stacking energy: -168.278 Base-Backbone interact. energy: -0.318 local terms energy: -193.429530 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -359.203316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.203316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.203316 (E_RNA) where: Base-Base interactions energy: -198.209 where: short stacking energy: -126.853 Base-Backbone interact. energy: -1.282 local terms energy: -159.712260 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -24.077 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: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -418.223918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.223918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.223918 (E_RNA) where: Base-Base interactions energy: -238.278 where: short stacking energy: -120.094 Base-Backbone interact. energy: -1.137 local terms energy: -178.809418 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -211.439054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.439054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.439054 (E_RNA) where: Base-Base interactions energy: -75.324 where: short stacking energy: -55.052 Base-Backbone interact. energy: 0.478 local terms energy: -136.593491 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: 5.656 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: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -202.667464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.667464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.667464 (E_RNA) where: Base-Base interactions energy: -72.080 where: short stacking energy: -55.885 Base-Backbone interact. energy: -1.259 local terms energy: -129.327849 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -18.753 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: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -758.488743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.488743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.488743 (E_RNA) where: Base-Base interactions energy: -518.759 where: short stacking energy: -232.876 Base-Backbone interact. energy: -0.222 local terms energy: -239.507770 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -72.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -725.893517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.893517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.893517 (E_RNA) where: Base-Base interactions energy: -485.769 where: short stacking energy: -219.318 Base-Backbone interact. energy: -1.788 local terms energy: -238.336857 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -53.501 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -68.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -707.064052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.064052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.064052 (E_RNA) where: Base-Base interactions energy: -468.622 where: short stacking energy: -219.319 Base-Backbone interact. energy: -1.328 local terms energy: -237.113806 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -69.398 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: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -674.825501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.825501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.825501 (E_RNA) where: Base-Base interactions energy: -453.161 where: short stacking energy: -197.531 Base-Backbone interact. energy: -0.222 local terms energy: -221.442171 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -54.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -530.996942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.996942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.996942 (E_RNA) where: Base-Base interactions energy: -334.368 where: short stacking energy: -159.174 Base-Backbone interact. energy: -1.226 local terms energy: -195.402925 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -36.318 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: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -537.604095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.604095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.604095 (E_RNA) where: Base-Base interactions energy: -348.937 where: short stacking energy: -172.231 Base-Backbone interact. energy: 0.778 local terms energy: -189.444342 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -38.827 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: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -381.458971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.458971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.458971 (E_RNA) where: Base-Base interactions energy: -194.610 where: short stacking energy: -119.313 Base-Backbone interact. energy: 0.045 local terms energy: -186.894124 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -30.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -405.528211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.528211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.528211 (E_RNA) where: Base-Base interactions energy: -242.330 where: short stacking energy: -118.467 Base-Backbone interact. energy: -1.222 local terms energy: -161.976790 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -18.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -213.307161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.307161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.307161 (E_RNA) where: Base-Base interactions energy: -82.795 where: short stacking energy: -56.839 Base-Backbone interact. energy: 6.845 local terms energy: -137.357389 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: 3.758 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: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -209.199176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.199176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.199176 (E_RNA) where: Base-Base interactions energy: -61.722 where: short stacking energy: -59.663 Base-Backbone interact. energy: -0.641 local terms energy: -146.835794 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: 2.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -740.508408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.508408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.508408 (E_RNA) where: Base-Base interactions energy: -492.320 where: short stacking energy: -191.415 Base-Backbone interact. energy: -1.287 local terms energy: -246.902258 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -60.592 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: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -737.030771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.030771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.030771 (E_RNA) where: Base-Base interactions energy: -504.253 where: short stacking energy: -230.044 Base-Backbone interact. energy: -0.949 local terms energy: -231.828506 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -69.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -700.291697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.291697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.291697 (E_RNA) where: Base-Base interactions energy: -463.685 where: short stacking energy: -221.526 Base-Backbone interact. energy: -0.143 local terms energy: -236.463696 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -60.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -657.027858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.027858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.027858 (E_RNA) where: Base-Base interactions energy: -424.387 where: short stacking energy: -196.272 Base-Backbone interact. energy: -0.548 local terms energy: -232.092303 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -54.246 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -55.273 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: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -542.210842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.210842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.210842 (E_RNA) where: Base-Base interactions energy: -343.643 where: short stacking energy: -149.110 Base-Backbone interact. energy: -0.698 local terms energy: -197.870767 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -532.114018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.114018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.114018 (E_RNA) where: Base-Base interactions energy: -339.932 where: short stacking energy: -154.242 Base-Backbone interact. energy: -1.953 local terms energy: -190.229274 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -32.677 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: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -467.620431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.620431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.620431 (E_RNA) where: Base-Base interactions energy: -318.837 where: short stacking energy: -137.984 Base-Backbone interact. energy: 0.543 local terms energy: -149.326526 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -20.325 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: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -345.536129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.536129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.536129 (E_RNA) where: Base-Base interactions energy: -196.175 where: short stacking energy: -113.003 Base-Backbone interact. energy: -0.433 local terms energy: -148.928495 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -25.543 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: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -218.654491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.654491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.654491 (E_RNA) where: Base-Base interactions energy: -91.066 where: short stacking energy: -59.697 Base-Backbone interact. energy: -0.013 local terms energy: -127.576054 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: 3.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -242.392626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.392626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.392626 (E_RNA) where: Base-Base interactions energy: -106.053 where: short stacking energy: -76.423 Base-Backbone interact. energy: -1.078 local terms energy: -135.261629 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -751.832277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.832277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.832277 (E_RNA) where: Base-Base interactions energy: -505.153 where: short stacking energy: -229.021 Base-Backbone interact. energy: -1.487 local terms energy: -245.191780 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -74.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -739.944364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.944364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.944364 (E_RNA) where: Base-Base interactions energy: -492.487 where: short stacking energy: -220.716 Base-Backbone interact. energy: -1.533 local terms energy: -245.924381 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -71.664 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: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -691.792979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.792979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.792979 (E_RNA) where: Base-Base interactions energy: -466.586 where: short stacking energy: -216.335 Base-Backbone interact. energy: -0.448 local terms energy: -224.758143 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -64.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -695.237261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.237261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.237261 (E_RNA) where: Base-Base interactions energy: -478.052 where: short stacking energy: -202.917 Base-Backbone interact. energy: 0.077 local terms energy: -217.262330 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -56.171 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: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -521.058040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.058040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.058040 (E_RNA) where: Base-Base interactions energy: -355.790 where: short stacking energy: -140.632 Base-Backbone interact. energy: 2.315 local terms energy: -167.582798 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -512.203255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.203255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.203255 (E_RNA) where: Base-Base interactions energy: -337.088 where: short stacking energy: -146.339 Base-Backbone interact. energy: -0.776 local terms energy: -174.339434 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -532.523874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.523874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.523874 (E_RNA) where: Base-Base interactions energy: -332.546 where: short stacking energy: -171.451 Base-Backbone interact. energy: -1.579 local terms energy: -198.398441 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -327.307680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.307680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.307680 (E_RNA) where: Base-Base interactions energy: -170.221 where: short stacking energy: -108.792 Base-Backbone interact. energy: 1.126 local terms energy: -158.212420 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -23.891 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: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -230.699740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.699740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.699740 (E_RNA) where: Base-Base interactions energy: -99.662 where: short stacking energy: -78.899 Base-Backbone interact. energy: 7.066 local terms energy: -138.104680 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: 1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -216.089092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.089092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.089092 (E_RNA) where: Base-Base interactions energy: -69.998 where: short stacking energy: -62.231 Base-Backbone interact. energy: 2.829 local terms energy: -148.919770 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: 1.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -763.838548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.838548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.838548 (E_RNA) where: Base-Base interactions energy: -512.793 where: short stacking energy: -226.925 Base-Backbone interact. energy: -1.949 local terms energy: -249.096733 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -69.456 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: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -743.565410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.565410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.565410 (E_RNA) where: Base-Base interactions energy: -496.728 where: short stacking energy: -210.901 Base-Backbone interact. energy: -1.134 local terms energy: -245.703830 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -64.235 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: 176 Temperature: 1.000000 Total energy: -689.276728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.276728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.276728 (E_RNA) where: Base-Base interactions energy: -461.480 where: short stacking energy: -206.720 Base-Backbone interact. energy: -1.178 local terms energy: -226.618827 where: bonds (distance) C4'-P energy: -52.640 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -58.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -677.276362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.276362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.276362 (E_RNA) where: Base-Base interactions energy: -462.384 where: short stacking energy: -220.315 Base-Backbone interact. energy: 0.793 local terms energy: -215.685294 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -55.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -576.495952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.495952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.495952 (E_RNA) where: Base-Base interactions energy: -356.980 where: short stacking energy: -172.050 Base-Backbone interact. energy: -0.588 local terms energy: -218.927640 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -523.041674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.041674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.041674 (E_RNA) where: Base-Base interactions energy: -338.513 where: short stacking energy: -150.838 Base-Backbone interact. energy: -2.170 local terms energy: -182.358144 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -24.419 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: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -546.431229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.431229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.431229 (E_RNA) where: Base-Base interactions energy: -361.955 where: short stacking energy: -155.508 Base-Backbone interact. energy: -0.298 local terms energy: -184.178685 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -39.669 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: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -326.524769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.524769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.524769 (E_RNA) where: Base-Base interactions energy: -170.695 where: short stacking energy: -93.601 Base-Backbone interact. energy: 0.783 local terms energy: -156.612108 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -19.737 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: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -227.407443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.407443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.407443 (E_RNA) where: Base-Base interactions energy: -88.512 where: short stacking energy: -74.171 Base-Backbone interact. energy: 0.128 local terms energy: -139.023243 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -3.609 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: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -220.067751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.067751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.067751 (E_RNA) where: Base-Base interactions energy: -96.125 where: short stacking energy: -85.165 Base-Backbone interact. energy: -0.678 local terms energy: -123.264552 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: 2.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -759.204442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.204442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.204442 (E_RNA) where: Base-Base interactions energy: -509.374 where: short stacking energy: -230.664 Base-Backbone interact. energy: -1.821 local terms energy: -248.009791 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -72.973 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: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -723.308011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.308011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.308011 (E_RNA) where: Base-Base interactions energy: -491.183 where: short stacking energy: -217.445 Base-Backbone interact. energy: -1.040 local terms energy: -231.085945 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -61.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -681.766797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.766797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.766797 (E_RNA) where: Base-Base interactions energy: -478.738 where: short stacking energy: -190.471 Base-Backbone interact. energy: -1.393 local terms energy: -201.636460 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -58.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -621.316694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.316694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.316694 (E_RNA) where: Base-Base interactions energy: -400.947 where: short stacking energy: -186.699 Base-Backbone interact. energy: -0.170 local terms energy: -220.199767 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -57.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -599.599686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.599686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.599686 (E_RNA) where: Base-Base interactions energy: -397.190 where: short stacking energy: -186.297 Base-Backbone interact. energy: -0.982 local terms energy: -201.427892 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -55.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -555.176515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.176515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.176515 (E_RNA) where: Base-Base interactions energy: -353.128 where: short stacking energy: -165.963 Base-Backbone interact. energy: -0.302 local terms energy: -201.746719 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -492.392397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.392397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.392397 (E_RNA) where: Base-Base interactions energy: -296.192 where: short stacking energy: -158.168 Base-Backbone interact. energy: -0.403 local terms energy: -195.796893 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -301.029187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.029187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.029187 (E_RNA) where: Base-Base interactions energy: -153.930 where: short stacking energy: -99.785 Base-Backbone interact. energy: -1.084 local terms energy: -146.015171 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -9.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -212.994919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.994919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.994919 (E_RNA) where: Base-Base interactions energy: -83.598 where: short stacking energy: -77.224 Base-Backbone interact. energy: 2.712 local terms energy: -132.108193 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -8.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -298.763498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.763498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.763498 (E_RNA) where: Base-Base interactions energy: -159.467 where: short stacking energy: -84.112 Base-Backbone interact. energy: 1.876 local terms energy: -141.172632 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -24.510 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: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -765.191623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.191623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.191623 (E_RNA) where: Base-Base interactions energy: -504.140 where: short stacking energy: -214.773 Base-Backbone interact. energy: -0.649 local terms energy: -260.402514 where: bonds (distance) C4'-P energy: -53.581 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -72.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -751.317036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.317036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.317036 (E_RNA) where: Base-Base interactions energy: -500.960 where: short stacking energy: -225.106 Base-Backbone interact. energy: -0.298 local terms energy: -250.059468 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -70.630 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: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -691.780966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.780966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.780966 (E_RNA) where: Base-Base interactions energy: -469.925 where: short stacking energy: -199.946 Base-Backbone interact. energy: -0.655 local terms energy: -221.200317 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -56.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -635.260518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.260518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.260518 (E_RNA) where: Base-Base interactions energy: -424.245 where: short stacking energy: -200.045 Base-Backbone interact. energy: -0.001 local terms energy: -211.014943 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -50.926 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: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -643.900932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.900932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.900932 (E_RNA) where: Base-Base interactions energy: -436.339 where: short stacking energy: -190.143 Base-Backbone interact. energy: -1.354 local terms energy: -206.208288 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -55.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -562.185323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.185323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.185323 (E_RNA) where: Base-Base interactions energy: -361.508 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.889 local terms energy: -199.788179 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -486.583017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.583017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.583017 (E_RNA) where: Base-Base interactions energy: -296.198 where: short stacking energy: -139.005 Base-Backbone interact. energy: -1.527 local terms energy: -188.858663 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -33.779 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: 178 Temperature: 1.250000 Total energy: -308.960989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.960989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.960989 (E_RNA) where: Base-Base interactions energy: -168.710 where: short stacking energy: -90.995 Base-Backbone interact. energy: -0.709 local terms energy: -139.542330 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -24.141 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: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -324.208626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.208626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.208626 (E_RNA) where: Base-Base interactions energy: -177.194 where: short stacking energy: -110.958 Base-Backbone interact. energy: -0.779 local terms energy: -146.234867 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -10.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -190.091503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.091503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.091503 (E_RNA) where: Base-Base interactions energy: -71.674 where: short stacking energy: -61.216 Base-Backbone interact. energy: 0.388 local terms energy: -118.804594 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -771.747594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.747594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.747594 (E_RNA) where: Base-Base interactions energy: -514.751 where: short stacking energy: -230.542 Base-Backbone interact. energy: 0.129 local terms energy: -257.125323 where: bonds (distance) C4'-P energy: -56.419 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -76.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -746.924356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.924356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.924356 (E_RNA) where: Base-Base interactions energy: -490.632 where: short stacking energy: -235.456 Base-Backbone interact. energy: -0.809 local terms energy: -255.483855 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -52.857 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -74.574 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: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -675.774176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.774176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.774176 (E_RNA) where: Base-Base interactions energy: -447.637 where: short stacking energy: -194.367 Base-Backbone interact. energy: -1.271 local terms energy: -226.866319 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -53.981 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: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -647.664980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.664980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.664980 (E_RNA) where: Base-Base interactions energy: -430.958 where: short stacking energy: -200.036 Base-Backbone interact. energy: -0.601 local terms energy: -216.105903 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -57.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -646.552107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.552107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.552107 (E_RNA) where: Base-Base interactions energy: -431.288 where: short stacking energy: -210.251 Base-Backbone interact. energy: -0.983 local terms energy: -214.280313 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -57.108 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: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -577.487670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.487670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.487670 (E_RNA) where: Base-Base interactions energy: -370.054 where: short stacking energy: -171.028 Base-Backbone interact. energy: -0.827 local terms energy: -206.607356 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -453.332837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.332837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.332837 (E_RNA) where: Base-Base interactions energy: -290.852 where: short stacking energy: -157.851 Base-Backbone interact. energy: 2.664 local terms energy: -165.145134 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -30.485 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: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -325.574767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.574767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.574767 (E_RNA) where: Base-Base interactions energy: -172.011 where: short stacking energy: -96.199 Base-Backbone interact. energy: -1.025 local terms energy: -152.538169 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -11.747 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: 179 Temperature: 1.300000 Total energy: -290.030525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.030525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.030525 (E_RNA) where: Base-Base interactions energy: -145.944 where: short stacking energy: -94.807 Base-Backbone interact. energy: -0.239 local terms energy: -143.847582 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -6.500 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: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -205.889406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.889406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.889406 (E_RNA) where: Base-Base interactions energy: -80.325 where: short stacking energy: -59.460 Base-Backbone interact. energy: -0.872 local terms energy: -124.692912 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -4.018 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: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -756.498071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.498071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.498071 (E_RNA) where: Base-Base interactions energy: -502.078 where: short stacking energy: -230.288 Base-Backbone interact. energy: -0.455 local terms energy: -253.965853 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -69.714 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: 180 Temperature: 0.950000 Total energy: -732.711976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.711976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.711976 (E_RNA) where: Base-Base interactions energy: -495.709 where: short stacking energy: -207.166 Base-Backbone interact. energy: -1.766 local terms energy: -235.237174 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -65.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -697.323901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.323901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.323901 (E_RNA) where: Base-Base interactions energy: -454.365 where: short stacking energy: -210.737 Base-Backbone interact. energy: -0.341 local terms energy: -242.616968 where: bonds (distance) C4'-P energy: -52.586 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -58.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -633.298514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.298514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.298514 (E_RNA) where: Base-Base interactions energy: -421.726 where: short stacking energy: -191.181 Base-Backbone interact. energy: -0.685 local terms energy: -210.886751 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -624.742684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.742684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.742684 (E_RNA) where: Base-Base interactions energy: -409.264 where: short stacking energy: -194.042 Base-Backbone interact. energy: -1.019 local terms energy: -214.459275 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -55.483 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -47.694 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: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -566.944114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.944114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.944114 (E_RNA) where: Base-Base interactions energy: -374.169 where: short stacking energy: -182.025 Base-Backbone interact. energy: -0.285 local terms energy: -192.490251 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -44.192 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: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -459.853828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.853828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.853828 (E_RNA) where: Base-Base interactions energy: -290.775 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.298 local terms energy: -168.781362 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -38.199 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: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -325.767202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.767202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.767202 (E_RNA) where: Base-Base interactions energy: -179.958 where: short stacking energy: -97.174 Base-Backbone interact. energy: 0.575 local terms energy: -146.384333 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -21.021 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: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -313.787728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.787728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.787728 (E_RNA) where: Base-Base interactions energy: -164.332 where: short stacking energy: -96.494 Base-Backbone interact. energy: -0.473 local terms energy: -148.982722 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -10.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -205.666817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.666817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.666817 (E_RNA) where: Base-Base interactions energy: -84.137 where: short stacking energy: -68.344 Base-Backbone interact. energy: 0.931 local terms energy: -122.460546 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -17.406 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: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -755.288192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.288192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.288192 (E_RNA) where: Base-Base interactions energy: -495.871 where: short stacking energy: -237.922 Base-Backbone interact. energy: -0.162 local terms energy: -259.255791 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -72.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -750.343956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.343956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.343956 (E_RNA) where: Base-Base interactions energy: -503.802 where: short stacking energy: -213.836 Base-Backbone interact. energy: -1.667 local terms energy: -244.874575 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -67.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -690.180483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.180483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.180483 (E_RNA) where: Base-Base interactions energy: -465.543 where: short stacking energy: -209.757 Base-Backbone interact. energy: -2.081 local terms energy: -222.556471 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -57.140 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: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -654.393078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.393078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.393078 (E_RNA) where: Base-Base interactions energy: -433.550 where: short stacking energy: -212.440 Base-Backbone interact. energy: -0.118 local terms energy: -220.724815 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -59.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -634.964473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.964473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.964473 (E_RNA) where: Base-Base interactions energy: -426.405 where: short stacking energy: -190.265 Base-Backbone interact. energy: 3.162 local terms energy: -211.721545 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -591.925394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.925394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.925394 (E_RNA) where: Base-Base interactions energy: -393.046 where: short stacking energy: -190.263 Base-Backbone interact. energy: -0.623 local terms energy: -198.256332 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -50.963 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: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -455.336352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.336352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.336352 (E_RNA) where: Base-Base interactions energy: -274.972 where: short stacking energy: -131.609 Base-Backbone interact. energy: 2.722 local terms energy: -183.087132 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -29.100 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: 181 Temperature: 1.250000 Total energy: -314.795013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.795013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.795013 (E_RNA) where: Base-Base interactions energy: -167.215 where: short stacking energy: -96.924 Base-Backbone interact. energy: -0.003 local terms energy: -147.577381 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -10.742 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: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -309.767106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.767106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.767106 (E_RNA) where: Base-Base interactions energy: -150.842 where: short stacking energy: -82.766 Base-Backbone interact. energy: -0.617 local terms energy: -158.308998 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -26.854 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: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -224.499290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.499290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.499290 (E_RNA) where: Base-Base interactions energy: -99.170 where: short stacking energy: -75.905 Base-Backbone interact. energy: 1.139 local terms energy: -126.468937 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: 4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -760.923947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.923947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.923947 (E_RNA) where: Base-Base interactions energy: -507.144 where: short stacking energy: -227.124 Base-Backbone interact. energy: -1.080 local terms energy: -252.700209 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -69.958 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: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -743.368952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.368952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.368952 (E_RNA) where: Base-Base interactions energy: -496.312 where: short stacking energy: -227.216 Base-Backbone interact. energy: -0.175 local terms energy: -246.882335 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -55.604 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -69.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -665.875125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.875125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.875125 (E_RNA) where: Base-Base interactions energy: -458.571 where: short stacking energy: -184.894 Base-Backbone interact. energy: -0.792 local terms energy: -206.512953 where: bonds (distance) C4'-P energy: -48.554 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -49.589 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: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -607.793861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.793861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.793861 (E_RNA) where: Base-Base interactions energy: -397.848 where: short stacking energy: -189.410 Base-Backbone interact. energy: -2.306 local terms energy: -207.640537 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -633.166721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.166721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.166721 (E_RNA) where: Base-Base interactions energy: -425.528 where: short stacking energy: -182.535 Base-Backbone interact. energy: -0.944 local terms energy: -206.695450 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -51.723 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -631.367671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.367671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.367671 (E_RNA) where: Base-Base interactions energy: -407.389 where: short stacking energy: -194.666 Base-Backbone interact. energy: -0.374 local terms energy: -223.605525 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -54.073 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -55.991 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: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -509.293119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.293119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.293119 (E_RNA) where: Base-Base interactions energy: -324.207 where: short stacking energy: -157.065 Base-Backbone interact. energy: 2.609 local terms energy: -187.695343 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -330.867674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.867674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.867674 (E_RNA) where: Base-Base interactions energy: -185.735 where: short stacking energy: -94.395 Base-Backbone interact. energy: 0.374 local terms energy: -145.506881 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -9.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -314.959357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.959357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.959357 (E_RNA) where: Base-Base interactions energy: -169.239 where: short stacking energy: -103.444 Base-Backbone interact. energy: -0.033 local terms energy: -145.686638 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -12.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -204.980461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.980461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.980461 (E_RNA) where: Base-Base interactions energy: -84.815 where: short stacking energy: -62.185 Base-Backbone interact. energy: -0.148 local terms energy: -120.017269 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -4.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -766.676680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.676680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.676680 (E_RNA) where: Base-Base interactions energy: -518.525 where: short stacking energy: -219.204 Base-Backbone interact. energy: -1.752 local terms energy: -246.399301 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -67.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -742.473001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.473001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.473001 (E_RNA) where: Base-Base interactions energy: -494.734 where: short stacking energy: -224.213 Base-Backbone interact. energy: -0.961 local terms energy: -246.777872 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -67.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -681.386698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.386698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.386698 (E_RNA) where: Base-Base interactions energy: -467.835 where: short stacking energy: -194.365 Base-Backbone interact. energy: -1.429 local terms energy: -212.122750 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -53.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -666.228911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.228911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.228911 (E_RNA) where: Base-Base interactions energy: -434.377 where: short stacking energy: -203.396 Base-Backbone interact. energy: -0.849 local terms energy: -231.003333 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -49.053 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -62.127 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: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -638.746808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.746808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.746808 (E_RNA) where: Base-Base interactions energy: -421.530 where: short stacking energy: -197.696 Base-Backbone interact. energy: -0.605 local terms energy: -216.611480 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -58.830 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: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -598.245972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.245972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.245972 (E_RNA) where: Base-Base interactions energy: -387.990 where: short stacking energy: -194.434 Base-Backbone interact. energy: -0.434 local terms energy: -209.821611 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -55.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -561.119052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.119052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.119052 (E_RNA) where: Base-Base interactions energy: -359.945 where: short stacking energy: -177.546 Base-Backbone interact. energy: 0.434 local terms energy: -201.607901 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -49.436 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: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -407.919012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.919012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.919012 (E_RNA) where: Base-Base interactions energy: -232.033 where: short stacking energy: -111.271 Base-Backbone interact. energy: 0.455 local terms energy: -176.341203 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -25.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -319.136371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.136371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.136371 (E_RNA) where: Base-Base interactions energy: -197.246 where: short stacking energy: -91.072 Base-Backbone interact. energy: 0.376 local terms energy: -122.266731 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: 3.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -209.732204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.732204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.732204 (E_RNA) where: Base-Base interactions energy: -75.449 where: short stacking energy: -74.239 Base-Backbone interact. energy: -1.643 local terms energy: -132.640370 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -18.435 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: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -756.426314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.426314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.426314 (E_RNA) where: Base-Base interactions energy: -522.142 where: short stacking energy: -236.048 Base-Backbone interact. energy: -0.432 local terms energy: -233.853056 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -70.669 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: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -755.706847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.706847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.706847 (E_RNA) where: Base-Base interactions energy: -505.717 where: short stacking energy: -223.377 Base-Backbone interact. energy: -0.606 local terms energy: -249.383931 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -76.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -666.404315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.404315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.404315 (E_RNA) where: Base-Base interactions energy: -447.949 where: short stacking energy: -207.795 Base-Backbone interact. energy: -1.181 local terms energy: -217.274621 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -57.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -662.008247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.008247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.008247 (E_RNA) where: Base-Base interactions energy: -449.348 where: short stacking energy: -196.287 Base-Backbone interact. energy: -0.520 local terms energy: -212.140392 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -52.477 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: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -630.070323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.070323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.070323 (E_RNA) where: Base-Base interactions energy: -415.881 where: short stacking energy: -190.819 Base-Backbone interact. energy: -1.152 local terms energy: -213.037239 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -59.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -601.123212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.123212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.123212 (E_RNA) where: Base-Base interactions energy: -389.197 where: short stacking energy: -196.410 Base-Backbone interact. energy: 0.033 local terms energy: -211.959244 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -53.597 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: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -467.771832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.771832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.771832 (E_RNA) where: Base-Base interactions energy: -290.262 where: short stacking energy: -148.033 Base-Backbone interact. energy: -0.667 local terms energy: -176.842785 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -488.685910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.685910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.685910 (E_RNA) where: Base-Base interactions energy: -305.798 where: short stacking energy: -143.553 Base-Backbone interact. energy: -0.242 local terms energy: -182.645283 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -37.821 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -33.239 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: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -331.114830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.114830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.114830 (E_RNA) where: Base-Base interactions energy: -187.752 where: short stacking energy: -94.145 Base-Backbone interact. energy: -1.652 local terms energy: -141.710779 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -12.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -197.050352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.050352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.050352 (E_RNA) where: Base-Base interactions energy: -80.954 where: short stacking energy: -64.813 Base-Backbone interact. energy: -1.510 local terms energy: -114.586278 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: 11.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -759.387033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.387033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.387033 (E_RNA) where: Base-Base interactions energy: -517.482 where: short stacking energy: -242.593 Base-Backbone interact. energy: 1.773 local terms energy: -243.678412 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -75.750 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: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -757.113713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.113713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.113713 (E_RNA) where: Base-Base interactions energy: -508.408 where: short stacking energy: -227.576 Base-Backbone interact. energy: -0.277 local terms energy: -248.428437 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -55.837 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -69.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -680.135161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.135161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.135161 (E_RNA) where: Base-Base interactions energy: -453.225 where: short stacking energy: -196.890 Base-Backbone interact. energy: 0.051 local terms energy: -226.960656 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -38.729 tors. eta vs tors. theta energy: -55.761 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: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -616.035405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.035405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.035405 (E_RNA) where: Base-Base interactions energy: -394.904 where: short stacking energy: -188.506 Base-Backbone interact. energy: -1.218 local terms energy: -219.913495 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -56.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -631.108672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.108672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.108672 (E_RNA) where: Base-Base interactions energy: -421.509 where: short stacking energy: -181.423 Base-Backbone interact. energy: -0.695 local terms energy: -208.904556 where: bonds (distance) C4'-P energy: -34.741 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -595.104051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.104051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.104051 (E_RNA) where: Base-Base interactions energy: -395.655 where: short stacking energy: -184.189 Base-Backbone interact. energy: -1.255 local terms energy: -198.194918 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -48.400 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: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -373.292416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.292416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.292416 (E_RNA) where: Base-Base interactions energy: -215.193 where: short stacking energy: -107.764 Base-Backbone interact. energy: 2.405 local terms energy: -160.504034 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -16.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -329.136324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.136324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.136324 (E_RNA) where: Base-Base interactions energy: -163.179 where: short stacking energy: -87.750 Base-Backbone interact. energy: -1.353 local terms energy: -164.604439 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -13.919 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: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -423.061571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.061571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.061571 (E_RNA) where: Base-Base interactions energy: -248.239 where: short stacking energy: -130.569 Base-Backbone interact. energy: -0.167 local terms energy: -174.656365 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -32.119 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: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -197.604817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.604817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.604817 (E_RNA) where: Base-Base interactions energy: -71.830 where: short stacking energy: -53.898 Base-Backbone interact. energy: -0.897 local terms energy: -124.877985 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -22.300 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: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -780.649479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.649479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.649479 (E_RNA) where: Base-Base interactions energy: -537.063 where: short stacking energy: -241.374 Base-Backbone interact. energy: 4.353 local terms energy: -247.939911 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -72.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -741.218047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.218047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.218047 (E_RNA) where: Base-Base interactions energy: -493.703 where: short stacking energy: -229.970 Base-Backbone interact. energy: -0.101 local terms energy: -247.413789 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -74.039 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: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -678.003203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.003203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.003203 (E_RNA) where: Base-Base interactions energy: -452.698 where: short stacking energy: -208.742 Base-Backbone interact. energy: 0.065 local terms energy: -225.370314 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -60.188 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: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -646.293383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.293383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.293383 (E_RNA) where: Base-Base interactions energy: -424.372 where: short stacking energy: -190.423 Base-Backbone interact. energy: -1.255 local terms energy: -220.666788 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -65.147 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: 186 Temperature: 1.100000 Total energy: -675.608996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.608996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.608996 (E_RNA) where: Base-Base interactions energy: -456.567 where: short stacking energy: -207.211 Base-Backbone interact. energy: -0.411 local terms energy: -218.630260 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -609.530234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.530234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.530234 (E_RNA) where: Base-Base interactions energy: -405.818 where: short stacking energy: -180.417 Base-Backbone interact. energy: -1.118 local terms energy: -202.593642 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -52.401 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: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -366.212235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.212235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.212235 (E_RNA) where: Base-Base interactions energy: -205.943 where: short stacking energy: -122.746 Base-Backbone interact. energy: -0.911 local terms energy: -159.358287 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -349.831524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.831524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.831524 (E_RNA) where: Base-Base interactions energy: -185.358 where: short stacking energy: -99.804 Base-Backbone interact. energy: -0.695 local terms energy: -163.778995 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -14.312 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: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -384.228395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.228395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.228395 (E_RNA) where: Base-Base interactions energy: -215.428 where: short stacking energy: -121.950 Base-Backbone interact. energy: -2.062 local terms energy: -166.738009 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -20.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -219.887310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.887310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.887310 (E_RNA) where: Base-Base interactions energy: -66.181 where: short stacking energy: -64.285 Base-Backbone interact. energy: -0.317 local terms energy: -153.389689 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -0.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -784.001984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.001984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.001984 (E_RNA) where: Base-Base interactions energy: -536.033 where: short stacking energy: -236.298 Base-Backbone interact. energy: -0.812 local terms energy: -247.156198 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -74.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -753.225998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.225998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.225998 (E_RNA) where: Base-Base interactions energy: -498.124 where: short stacking energy: -238.513 Base-Backbone interact. energy: -0.449 local terms energy: -254.652710 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -52.791 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -72.622 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: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -672.132138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.132138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.132138 (E_RNA) where: Base-Base interactions energy: -436.580 where: short stacking energy: -201.497 Base-Backbone interact. energy: -0.596 local terms energy: -234.956581 where: bonds (distance) C4'-P energy: -49.604 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -55.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -658.450396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.450396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.450396 (E_RNA) where: Base-Base interactions energy: -453.057 where: short stacking energy: -196.529 Base-Backbone interact. energy: 1.360 local terms energy: -206.753073 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -54.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -622.959325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.959325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.959325 (E_RNA) where: Base-Base interactions energy: -413.620 where: short stacking energy: -184.127 Base-Backbone interact. energy: 0.221 local terms energy: -209.560227 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -54.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -600.379746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.379746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.379746 (E_RNA) where: Base-Base interactions energy: -397.281 where: short stacking energy: -182.906 Base-Backbone interact. energy: -0.765 local terms energy: -202.333604 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -56.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -382.826533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.826533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.826533 (E_RNA) where: Base-Base interactions energy: -218.070 where: short stacking energy: -109.289 Base-Backbone interact. energy: 1.132 local terms energy: -165.888882 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -20.051 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: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -375.751649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.751649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.751649 (E_RNA) where: Base-Base interactions energy: -228.845 where: short stacking energy: -125.230 Base-Backbone interact. energy: 4.776 local terms energy: -151.682693 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -26.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -301.389549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.389549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.389549 (E_RNA) where: Base-Base interactions energy: -158.143 where: short stacking energy: -91.589 Base-Backbone interact. energy: 0.868 local terms energy: -144.114370 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -16.375 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: 187 Temperature: 1.350000 Total energy: -216.654701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.654701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.654701 (E_RNA) where: Base-Base interactions energy: -84.092 where: short stacking energy: -76.825 Base-Backbone interact. energy: -0.532 local terms energy: -132.031330 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: 3.718 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: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -773.028718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.028718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.028718 (E_RNA) where: Base-Base interactions energy: -522.517 where: short stacking energy: -235.850 Base-Backbone interact. energy: 0.088 local terms energy: -250.599526 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -69.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -745.705129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.705129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.705129 (E_RNA) where: Base-Base interactions energy: -497.478 where: short stacking energy: -227.888 Base-Backbone interact. energy: -1.648 local terms energy: -246.579276 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -73.081 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: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -674.818766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.818766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.818766 (E_RNA) where: Base-Base interactions energy: -449.008 where: short stacking energy: -185.877 Base-Backbone interact. energy: -2.038 local terms energy: -223.772783 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -53.740 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: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -682.677107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.677107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.677107 (E_RNA) where: Base-Base interactions energy: -454.950 where: short stacking energy: -226.353 Base-Backbone interact. energy: 1.204 local terms energy: -228.931366 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -59.005 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: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -619.797028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.797028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.797028 (E_RNA) where: Base-Base interactions energy: -413.436 where: short stacking energy: -200.069 Base-Backbone interact. energy: -1.537 local terms energy: -204.823280 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -56.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -564.066134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.066134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.066134 (E_RNA) where: Base-Base interactions energy: -365.938 where: short stacking energy: -170.443 Base-Backbone interact. energy: -1.434 local terms energy: -196.694217 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -55.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -434.757871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.757871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.757871 (E_RNA) where: Base-Base interactions energy: -242.554 where: short stacking energy: -145.098 Base-Backbone interact. energy: 0.555 local terms energy: -192.758702 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -401.785727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.785727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.785727 (E_RNA) where: Base-Base interactions energy: -247.955 where: short stacking energy: -118.252 Base-Backbone interact. energy: 5.123 local terms energy: -158.954303 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -25.790 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: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -308.649871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.649871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.649871 (E_RNA) where: Base-Base interactions energy: -159.697 where: short stacking energy: -87.153 Base-Backbone interact. energy: 1.837 local terms energy: -150.790140 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -23.277 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: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -226.561520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.561520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.561520 (E_RNA) where: Base-Base interactions energy: -109.707 where: short stacking energy: -68.300 Base-Backbone interact. energy: -0.140 local terms energy: -116.714504 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: 7.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -764.370198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.370198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.370198 (E_RNA) where: Base-Base interactions energy: -519.289 where: short stacking energy: -236.140 Base-Backbone interact. energy: 0.372 local terms energy: -245.452707 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -68.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -739.316578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.316578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.316578 (E_RNA) where: Base-Base interactions energy: -493.833 where: short stacking energy: -214.523 Base-Backbone interact. energy: -0.726 local terms energy: -244.757889 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -73.082 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: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -689.942463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.942463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.942463 (E_RNA) where: Base-Base interactions energy: -469.138 where: short stacking energy: -200.368 Base-Backbone interact. energy: -1.396 local terms energy: -219.407944 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -54.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -647.168078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.168078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.168078 (E_RNA) where: Base-Base interactions energy: -426.162 where: short stacking energy: -191.877 Base-Backbone interact. energy: 0.621 local terms energy: -221.627951 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -53.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -628.574613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.574613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.574613 (E_RNA) where: Base-Base interactions energy: -415.157 where: short stacking energy: -181.404 Base-Backbone interact. energy: 1.797 local terms energy: -215.214317 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -525.297140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.297140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.297140 (E_RNA) where: Base-Base interactions energy: -320.384 where: short stacking energy: -129.537 Base-Backbone interact. energy: -0.427 local terms energy: -204.486510 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -38.014 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: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -395.164409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.164409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.164409 (E_RNA) where: Base-Base interactions energy: -242.147 where: short stacking energy: -117.934 Base-Backbone interact. energy: -0.674 local terms energy: -152.342741 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -17.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -420.718736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.718736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.718736 (E_RNA) where: Base-Base interactions energy: -245.883 where: short stacking energy: -130.510 Base-Backbone interact. energy: 0.051 local terms energy: -174.886810 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -26.682 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: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -286.813054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.813054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.813054 (E_RNA) where: Base-Base interactions energy: -155.178 where: short stacking energy: -75.860 Base-Backbone interact. energy: -1.293 local terms energy: -130.341797 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -1.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -211.426443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.426443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.426443 (E_RNA) where: Base-Base interactions energy: -77.942 where: short stacking energy: -73.497 Base-Backbone interact. energy: 0.466 local terms energy: -133.949787 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: 7.960 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: 190 Temperature: 0.900000 Total energy: -758.855883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.855883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.855883 (E_RNA) where: Base-Base interactions energy: -499.287 where: short stacking energy: -231.572 Base-Backbone interact. energy: -1.461 local terms energy: -258.107561 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -73.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -735.544758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.544758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.544758 (E_RNA) where: Base-Base interactions energy: -494.838 where: short stacking energy: -226.240 Base-Backbone interact. energy: -1.334 local terms energy: -239.372792 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -69.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -697.652552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.652552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.652552 (E_RNA) where: Base-Base interactions energy: -479.333 where: short stacking energy: -207.435 Base-Backbone interact. energy: -2.140 local terms energy: -216.179229 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -56.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -666.464153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.464153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.464153 (E_RNA) where: Base-Base interactions energy: -443.685 where: short stacking energy: -220.656 Base-Backbone interact. energy: 0.449 local terms energy: -223.228315 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -53.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -609.653927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.653927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.653927 (E_RNA) where: Base-Base interactions energy: -396.587 where: short stacking energy: -192.143 Base-Backbone interact. energy: -0.697 local terms energy: -212.369117 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -58.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -492.250642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.250642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.250642 (E_RNA) where: Base-Base interactions energy: -322.376 where: short stacking energy: -147.353 Base-Backbone interact. energy: -0.557 local terms energy: -169.317551 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -423.596466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.596466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.596466 (E_RNA) where: Base-Base interactions energy: -245.230 where: short stacking energy: -109.576 Base-Backbone interact. energy: 0.427 local terms energy: -178.794212 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -29.513 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: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -338.380728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.380728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.380728 (E_RNA) where: Base-Base interactions energy: -170.468 where: short stacking energy: -101.916 Base-Backbone interact. energy: -1.039 local terms energy: -166.873380 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -366.415684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.415684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.415684 (E_RNA) where: Base-Base interactions energy: -195.051 where: short stacking energy: -105.094 Base-Backbone interact. energy: -0.788 local terms energy: -170.576529 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -26.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -226.888465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.888465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.888465 (E_RNA) where: Base-Base interactions energy: -103.505 where: short stacking energy: -71.536 Base-Backbone interact. energy: -0.192 local terms energy: -123.191171 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -1.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -751.763971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.763971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.763971 (E_RNA) where: Base-Base interactions energy: -501.341 where: short stacking energy: -232.404 Base-Backbone interact. energy: -1.085 local terms energy: -249.337698 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -70.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -742.521986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.521986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.521986 (E_RNA) where: Base-Base interactions energy: -514.667 where: short stacking energy: -217.502 Base-Backbone interact. energy: -0.476 local terms energy: -227.379684 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -61.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -705.259282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.259282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.259282 (E_RNA) where: Base-Base interactions energy: -476.722 where: short stacking energy: -199.809 Base-Backbone interact. energy: 1.397 local terms energy: -229.934530 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -51.389 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -55.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -652.781064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.781064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.781064 (E_RNA) where: Base-Base interactions energy: -430.738 where: short stacking energy: -195.532 Base-Backbone interact. energy: -0.897 local terms energy: -221.146479 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -51.182 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -52.750 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: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -632.741031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.741031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.741031 (E_RNA) where: Base-Base interactions energy: -411.175 where: short stacking energy: -185.318 Base-Backbone interact. energy: 0.556 local terms energy: -222.121586 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -484.269338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.269338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.269338 (E_RNA) where: Base-Base interactions energy: -295.469 where: short stacking energy: -134.326 Base-Backbone interact. energy: -0.550 local terms energy: -188.250616 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -30.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -380.385606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.385606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.385606 (E_RNA) where: Base-Base interactions energy: -207.829 where: short stacking energy: -109.918 Base-Backbone interact. energy: -2.518 local terms energy: -170.038457 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -23.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -356.946241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.946241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.946241 (E_RNA) where: Base-Base interactions energy: -192.859 where: short stacking energy: -115.077 Base-Backbone interact. energy: 1.199 local terms energy: -165.286265 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -32.836 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: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -304.083146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.083146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.083146 (E_RNA) where: Base-Base interactions energy: -160.392 where: short stacking energy: -98.875 Base-Backbone interact. energy: -1.214 local terms energy: -142.476998 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -7.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -208.368029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.368029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.368029 (E_RNA) where: Base-Base interactions energy: -94.673 where: short stacking energy: -50.497 Base-Backbone interact. energy: 2.251 local terms energy: -115.946743 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: 11.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -761.489328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.489328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.489328 (E_RNA) where: Base-Base interactions energy: -524.823 where: short stacking energy: -226.625 Base-Backbone interact. energy: -1.074 local terms energy: -235.592195 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -70.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -744.681833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.681833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.681833 (E_RNA) where: Base-Base interactions energy: -503.273 where: short stacking energy: -224.125 Base-Backbone interact. energy: -0.334 local terms energy: -241.074552 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -67.656 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: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -700.491430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.491430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.491430 (E_RNA) where: Base-Base interactions energy: -468.158 where: short stacking energy: -220.542 Base-Backbone interact. energy: -0.368 local terms energy: -231.965778 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -55.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -662.961946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.961946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.961946 (E_RNA) where: Base-Base interactions energy: -440.264 where: short stacking energy: -194.208 Base-Backbone interact. energy: -3.373 local terms energy: -219.324345 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -618.461066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.461066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.461066 (E_RNA) where: Base-Base interactions energy: -411.728 where: short stacking energy: -192.746 Base-Backbone interact. energy: -1.520 local terms energy: -205.213153 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -56.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -435.589809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.589809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.589809 (E_RNA) where: Base-Base interactions energy: -259.550 where: short stacking energy: -116.163 Base-Backbone interact. energy: -1.228 local terms energy: -174.811151 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -24.921 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: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -382.445249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.445249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.445249 (E_RNA) where: Base-Base interactions energy: -223.807 where: short stacking energy: -113.913 Base-Backbone interact. energy: 2.569 local terms energy: -161.207649 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -14.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -353.664477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.664477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.664477 (E_RNA) where: Base-Base interactions energy: -204.817 where: short stacking energy: -98.988 Base-Backbone interact. energy: -0.665 local terms energy: -148.182124 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -42.072 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -16.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -212.026123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.026123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.026123 (E_RNA) where: Base-Base interactions energy: -84.177 where: short stacking energy: -60.483 Base-Backbone interact. energy: 2.045 local terms energy: -129.893250 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: 8.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -314.815455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.815455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.815455 (E_RNA) where: Base-Base interactions energy: -182.407 where: short stacking energy: -108.593 Base-Backbone interact. energy: 1.776 local terms energy: -134.184836 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -2.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -767.073483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.073483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.073483 (E_RNA) where: Base-Base interactions energy: -509.021 where: short stacking energy: -234.536 Base-Backbone interact. energy: -0.643 local terms energy: -257.409174 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -74.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -710.279738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.279738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.279738 (E_RNA) where: Base-Base interactions energy: -483.519 where: short stacking energy: -215.886 Base-Backbone interact. energy: -0.512 local terms energy: -226.248909 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -61.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -722.823161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.823161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.823161 (E_RNA) where: Base-Base interactions energy: -507.327 where: short stacking energy: -228.770 Base-Backbone interact. energy: -0.867 local terms energy: -214.629185 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -66.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -675.997368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.997368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.997368 (E_RNA) where: Base-Base interactions energy: -461.287 where: short stacking energy: -200.866 Base-Backbone interact. energy: 0.116 local terms energy: -214.826219 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -38.195 tors. eta vs tors. theta energy: -51.460 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: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -576.809410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.809410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.809410 (E_RNA) where: Base-Base interactions energy: -369.630 where: short stacking energy: -169.908 Base-Backbone interact. energy: -1.356 local terms energy: -205.823640 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -44.609 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: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -439.679557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.679557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.679557 (E_RNA) where: Base-Base interactions energy: -267.562 where: short stacking energy: -118.433 Base-Backbone interact. energy: 0.584 local terms energy: -172.701836 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -20.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -417.243149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.243149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.243149 (E_RNA) where: Base-Base interactions energy: -240.205 where: short stacking energy: -130.694 Base-Backbone interact. energy: -0.622 local terms energy: -176.416482 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -31.426 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: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -285.338847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.338847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.338847 (E_RNA) where: Base-Base interactions energy: -138.072 where: short stacking energy: -85.317 Base-Backbone interact. energy: -0.206 local terms energy: -147.061125 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -7.262 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: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -216.267523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.267523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.267523 (E_RNA) where: Base-Base interactions energy: -98.971 where: short stacking energy: -97.182 Base-Backbone interact. energy: 1.020 local terms energy: -118.316376 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -11.363 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: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -295.135029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.135029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.135029 (E_RNA) where: Base-Base interactions energy: -158.229 where: short stacking energy: -92.788 Base-Backbone interact. energy: 0.092 local terms energy: -136.997397 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: 0.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -783.617472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.617472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.617472 (E_RNA) where: Base-Base interactions energy: -519.724 where: short stacking energy: -229.267 Base-Backbone interact. energy: -1.329 local terms energy: -262.565287 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -75.516 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: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -717.281265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.281265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.281265 (E_RNA) where: Base-Base interactions energy: -498.598 where: short stacking energy: -231.982 Base-Backbone interact. energy: 1.396 local terms energy: -220.078853 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -54.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -719.002905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.002905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.002905 (E_RNA) where: Base-Base interactions energy: -475.929 where: short stacking energy: -227.357 Base-Backbone interact. energy: -1.366 local terms energy: -241.708161 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -54.526 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -68.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -664.494071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.494071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.494071 (E_RNA) where: Base-Base interactions energy: -437.108 where: short stacking energy: -178.049 Base-Backbone interact. energy: -0.510 local terms energy: -226.876379 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -56.650 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: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -602.890203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.890203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.890203 (E_RNA) where: Base-Base interactions energy: -383.852 where: short stacking energy: -176.893 Base-Backbone interact. energy: -1.286 local terms energy: -217.752681 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -45.706 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: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -455.383219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.383219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.383219 (E_RNA) where: Base-Base interactions energy: -268.812 where: short stacking energy: -130.975 Base-Backbone interact. energy: -1.730 local terms energy: -184.841285 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -23.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -410.328207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.328207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.328207 (E_RNA) where: Base-Base interactions energy: -233.261 where: short stacking energy: -141.146 Base-Backbone interact. energy: -0.522 local terms energy: -176.545287 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -36.158 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: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -347.175839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.175839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.175839 (E_RNA) where: Base-Base interactions energy: -192.721 where: short stacking energy: -89.110 Base-Backbone interact. energy: -0.939 local terms energy: -153.516279 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -13.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -275.436694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.436694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.436694 (E_RNA) where: Base-Base interactions energy: -154.779 where: short stacking energy: -85.150 Base-Backbone interact. energy: -1.531 local terms energy: -119.126807 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -17.196 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: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -193.066788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.066788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.066788 (E_RNA) where: Base-Base interactions energy: -67.594 where: short stacking energy: -60.454 Base-Backbone interact. energy: -0.740 local terms energy: -124.732513 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -34.794 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: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -767.492288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.492288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.492288 (E_RNA) where: Base-Base interactions energy: -507.161 where: short stacking energy: -237.261 Base-Backbone interact. energy: 2.163 local terms energy: -262.494801 where: bonds (distance) C4'-P energy: -49.363 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -73.262 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: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -760.581434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.581434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.581434 (E_RNA) where: Base-Base interactions energy: -512.787 where: short stacking energy: -242.205 Base-Backbone interact. energy: -0.030 local terms energy: -247.764171 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -48.117 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -78.272 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: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -693.501577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.501577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.501577 (E_RNA) where: Base-Base interactions energy: -468.208 where: short stacking energy: -222.757 Base-Backbone interact. energy: 0.363 local terms energy: -225.656579 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -58.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -638.549477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.549477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.549477 (E_RNA) where: Base-Base interactions energy: -419.579 where: short stacking energy: -199.198 Base-Backbone interact. energy: -0.544 local terms energy: -218.426285 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -59.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -598.362962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.362962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.362962 (E_RNA) where: Base-Base interactions energy: -390.877 where: short stacking energy: -169.020 Base-Backbone interact. energy: 0.186 local terms energy: -207.671859 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -40.622 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: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -449.245219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.245219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.245219 (E_RNA) where: Base-Base interactions energy: -286.037 where: short stacking energy: -140.935 Base-Backbone interact. energy: 2.190 local terms energy: -165.398155 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -25.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -460.321405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.321405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.321405 (E_RNA) where: Base-Base interactions energy: -269.109 where: short stacking energy: -149.788 Base-Backbone interact. energy: -0.497 local terms energy: -190.715512 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -352.514932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.514932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.514932 (E_RNA) where: Base-Base interactions energy: -175.571 where: short stacking energy: -92.927 Base-Backbone interact. energy: -0.354 local terms energy: -176.590295 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -17.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -266.278773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.278773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.278773 (E_RNA) where: Base-Base interactions energy: -149.402 where: short stacking energy: -62.168 Base-Backbone interact. energy: 0.301 local terms energy: -117.177479 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: 6.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -216.387451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.387451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.387451 (E_RNA) where: Base-Base interactions energy: -79.141 where: short stacking energy: -65.086 Base-Backbone interact. energy: -0.625 local terms energy: -136.621734 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -0.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -776.390448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.390448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.390448 (E_RNA) where: Base-Base interactions energy: -531.224 where: short stacking energy: -239.540 Base-Backbone interact. energy: -0.294 local terms energy: -244.872535 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -39.265 tors. eta vs tors. theta energy: -69.685 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: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -751.135423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.135423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.135423 (E_RNA) where: Base-Base interactions energy: -515.290 where: short stacking energy: -231.432 Base-Backbone interact. energy: -0.527 local terms energy: -235.318825 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -70.357 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: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -693.736641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.736641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.736641 (E_RNA) where: Base-Base interactions energy: -458.211 where: short stacking energy: -216.115 Base-Backbone interact. energy: -0.373 local terms energy: -235.153449 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -60.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -621.358768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.358768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.358768 (E_RNA) where: Base-Base interactions energy: -391.497 where: short stacking energy: -188.014 Base-Backbone interact. energy: 0.983 local terms energy: -230.844603 where: bonds (distance) C4'-P energy: -49.888 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -50.959 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: 196 Temperature: 1.100000 Total energy: -618.760641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.760641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.760641 (E_RNA) where: Base-Base interactions energy: -416.259 where: short stacking energy: -174.290 Base-Backbone interact. energy: -1.374 local terms energy: -201.127946 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -36.964 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: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -416.135425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.135425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.135425 (E_RNA) where: Base-Base interactions energy: -234.043 where: short stacking energy: -116.310 Base-Backbone interact. energy: 1.874 local terms energy: -183.966160 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -24.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -387.172337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.172337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.172337 (E_RNA) where: Base-Base interactions energy: -214.307 where: short stacking energy: -117.503 Base-Backbone interact. energy: -0.049 local terms energy: -172.816131 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -411.249148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.249148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.249148 (E_RNA) where: Base-Base interactions energy: -225.024 where: short stacking energy: -130.557 Base-Backbone interact. energy: -1.711 local terms energy: -184.513694 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -258.586247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.586247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.586247 (E_RNA) where: Base-Base interactions energy: -117.136 where: short stacking energy: -82.800 Base-Backbone interact. energy: 1.827 local terms energy: -143.277533 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -4.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -201.593536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.593536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.593536 (E_RNA) where: Base-Base interactions energy: -54.150 where: short stacking energy: -49.208 Base-Backbone interact. energy: 0.944 local terms energy: -148.387901 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -5.021 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: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -763.370621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.370621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.370621 (E_RNA) where: Base-Base interactions energy: -518.061 where: short stacking energy: -245.521 Base-Backbone interact. energy: -1.660 local terms energy: -243.649345 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -68.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -738.820504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.820504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.820504 (E_RNA) where: Base-Base interactions energy: -499.390 where: short stacking energy: -215.705 Base-Backbone interact. energy: -1.600 local terms energy: -237.830748 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -60.628 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: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -701.032915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.032915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.032915 (E_RNA) where: Base-Base interactions energy: -468.296 where: short stacking energy: -206.956 Base-Backbone interact. energy: -0.168 local terms energy: -232.568581 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -56.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -668.688309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.688309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.688309 (E_RNA) where: Base-Base interactions energy: -440.868 where: short stacking energy: -205.325 Base-Backbone interact. energy: -1.312 local terms energy: -226.508819 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -58.650 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: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -624.057264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.057264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.057264 (E_RNA) where: Base-Base interactions energy: -418.639 where: short stacking energy: -177.704 Base-Backbone interact. energy: 0.390 local terms energy: -205.808985 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -428.360126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.360126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.360126 (E_RNA) where: Base-Base interactions energy: -256.775 where: short stacking energy: -124.734 Base-Backbone interact. energy: 1.916 local terms energy: -173.501794 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -25.064 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: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -357.474376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.474376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.474376 (E_RNA) where: Base-Base interactions energy: -206.982 where: short stacking energy: -121.178 Base-Backbone interact. energy: -0.265 local terms energy: -150.227392 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -13.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -391.591488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.591488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.591488 (E_RNA) where: Base-Base interactions energy: -230.366 where: short stacking energy: -125.810 Base-Backbone interact. energy: -0.322 local terms energy: -160.903362 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -22.624 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: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -229.936495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.936495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.936495 (E_RNA) where: Base-Base interactions energy: -96.679 where: short stacking energy: -69.996 Base-Backbone interact. energy: -1.728 local terms energy: -131.529171 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -16.055 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: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -222.636483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.636483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.636483 (E_RNA) where: Base-Base interactions energy: -84.216 where: short stacking energy: -79.658 Base-Backbone interact. energy: -0.751 local terms energy: -137.669440 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -2.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -761.269241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.269241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.269241 (E_RNA) where: Base-Base interactions energy: -498.721 where: short stacking energy: -244.812 Base-Backbone interact. energy: -0.409 local terms energy: -262.138904 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -73.081 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: 198 Temperature: 0.950000 Total energy: -741.284740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.284740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.284740 (E_RNA) where: Base-Base interactions energy: -502.953 where: short stacking energy: -208.664 Base-Backbone interact. energy: -1.165 local terms energy: -237.166242 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -63.841 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: 198 Temperature: 1.000000 Total energy: -682.433810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.433810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.433810 (E_RNA) where: Base-Base interactions energy: -462.101 where: short stacking energy: -197.423 Base-Backbone interact. energy: -1.326 local terms energy: -219.006938 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -626.611836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.611836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.611836 (E_RNA) where: Base-Base interactions energy: -400.276 where: short stacking energy: -178.507 Base-Backbone interact. energy: -1.248 local terms energy: -225.087298 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -614.500519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.500519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.500519 (E_RNA) where: Base-Base interactions energy: -412.075 where: short stacking energy: -157.472 Base-Backbone interact. energy: -1.148 local terms energy: -201.277713 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -37.921 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: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -462.949725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.949725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.949725 (E_RNA) where: Base-Base interactions energy: -276.245 where: short stacking energy: -153.998 Base-Backbone interact. energy: -0.200 local terms energy: -186.504792 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -41.729 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: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -398.137017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.137017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.137017 (E_RNA) where: Base-Base interactions energy: -219.994 where: short stacking energy: -109.308 Base-Backbone interact. energy: -1.560 local terms energy: -176.583480 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -20.006 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: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -357.181282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.181282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.181282 (E_RNA) where: Base-Base interactions energy: -198.634 where: short stacking energy: -120.804 Base-Backbone interact. energy: 1.781 local terms energy: -160.328860 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -11.635 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: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -212.395221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.395221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.395221 (E_RNA) where: Base-Base interactions energy: -70.351 where: short stacking energy: -66.824 Base-Backbone interact. energy: -0.647 local terms energy: -141.397590 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: 0.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -210.665037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.665037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.665037 (E_RNA) where: Base-Base interactions energy: -81.378 where: short stacking energy: -71.928 Base-Backbone interact. energy: 1.654 local terms energy: -130.941099 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -6.722 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: 199 Temperature: 0.900000 Total energy: -747.986266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.986266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.986266 (E_RNA) where: Base-Base interactions energy: -494.068 where: short stacking energy: -231.324 Base-Backbone interact. energy: -0.034 local terms energy: -253.884596 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -71.832 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: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -749.088979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.088979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.088979 (E_RNA) where: Base-Base interactions energy: -498.641 where: short stacking energy: -225.128 Base-Backbone interact. energy: -0.443 local terms energy: -250.004896 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -51.785 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -70.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -705.159030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.159030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.159030 (E_RNA) where: Base-Base interactions energy: -479.620 where: short stacking energy: -223.424 Base-Backbone interact. energy: -1.353 local terms energy: -224.185585 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -59.046 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: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -633.738578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.738578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.738578 (E_RNA) where: Base-Base interactions energy: -430.575 where: short stacking energy: -186.395 Base-Backbone interact. energy: -1.082 local terms energy: -202.080966 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -637.695915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.695915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.695915 (E_RNA) where: Base-Base interactions energy: -436.893 where: short stacking energy: -178.973 Base-Backbone interact. energy: -1.006 local terms energy: -199.796307 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -470.234462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.234462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.234462 (E_RNA) where: Base-Base interactions energy: -286.902 where: short stacking energy: -131.420 Base-Backbone interact. energy: -0.658 local terms energy: -182.674318 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -418.466912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.466912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.466912 (E_RNA) where: Base-Base interactions energy: -250.074 where: short stacking energy: -124.979 Base-Backbone interact. energy: -0.978 local terms energy: -167.414672 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -23.264 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: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -344.496355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.496355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.496355 (E_RNA) where: Base-Base interactions energy: -191.839 where: short stacking energy: -111.389 Base-Backbone interact. energy: 1.395 local terms energy: -154.052521 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -15.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -242.812485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.812485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.812485 (E_RNA) where: Base-Base interactions energy: -87.812 where: short stacking energy: -83.638 Base-Backbone interact. energy: -2.672 local terms energy: -152.329419 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -11.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -209.272884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.272884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.272884 (E_RNA) where: Base-Base interactions energy: -88.437 where: short stacking energy: -65.896 Base-Backbone interact. energy: -0.690 local terms energy: -120.145555 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: 0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -763.077818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.077818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.077818 (E_RNA) where: Base-Base interactions energy: -513.028 where: short stacking energy: -227.689 Base-Backbone interact. energy: -1.570 local terms energy: -248.479593 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -66.628 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: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -737.758562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.758562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.758562 (E_RNA) where: Base-Base interactions energy: -471.859 where: short stacking energy: -226.855 Base-Backbone interact. energy: -0.031 local terms energy: -265.868278 where: bonds (distance) C4'-P energy: -52.929 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -53.562 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -70.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -688.793611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.793611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.793611 (E_RNA) where: Base-Base interactions energy: -446.732 where: short stacking energy: -204.118 Base-Backbone interact. energy: -0.990 local terms energy: -241.071182 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -59.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -655.473545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.473545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.473545 (E_RNA) where: Base-Base interactions energy: -434.935 where: short stacking energy: -209.483 Base-Backbone interact. energy: -0.543 local terms energy: -219.995847 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -67.851 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: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -616.735414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.735414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.735414 (E_RNA) where: Base-Base interactions energy: -421.559 where: short stacking energy: -170.726 Base-Backbone interact. energy: -3.018 local terms energy: -192.158328 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -38.724 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: 200 Temperature: 1.150000 Total energy: -451.048938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.048938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.048938 (E_RNA) where: Base-Base interactions energy: -271.637 where: short stacking energy: -133.677 Base-Backbone interact. energy: 0.209 local terms energy: -179.620930 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -29.549 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: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -417.053872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.053872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.053872 (E_RNA) where: Base-Base interactions energy: -262.683 where: short stacking energy: -128.141 Base-Backbone interact. energy: 0.124 local terms energy: -154.494832 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -342.550599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.550599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.550599 (E_RNA) where: Base-Base interactions energy: -200.303 where: short stacking energy: -94.493 Base-Backbone interact. energy: 0.094 local terms energy: -142.341733 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -11.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -221.954415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.954415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.954415 (E_RNA) where: Base-Base interactions energy: -88.661 where: short stacking energy: -62.241 Base-Backbone interact. energy: 0.661 local terms energy: -133.953951 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: 0.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -188.773064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.773064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.773064 (E_RNA) where: Base-Base interactions energy: -54.467 where: short stacking energy: -53.852 Base-Backbone interact. energy: -1.039 local terms energy: -133.266954 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: 6.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -752.975471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.975471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.975471 (E_RNA) where: Base-Base interactions energy: -511.114 where: short stacking energy: -233.425 Base-Backbone interact. energy: -0.729 local terms energy: -241.132501 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -69.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -708.374349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.374349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.374349 (E_RNA) where: Base-Base interactions energy: -459.481 where: short stacking energy: -210.335 Base-Backbone interact. energy: -2.556 local terms energy: -246.337555 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -60.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -739.802638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.802638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.802638 (E_RNA) where: Base-Base interactions energy: -495.538 where: short stacking energy: -218.794 Base-Backbone interact. energy: 0.532 local terms energy: -244.796317 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -72.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -671.326360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.326360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.326360 (E_RNA) where: Base-Base interactions energy: -447.789 where: short stacking energy: -203.968 Base-Backbone interact. energy: -2.353 local terms energy: -221.184882 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -56.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -625.758838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.758838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.758838 (E_RNA) where: Base-Base interactions energy: -443.203 where: short stacking energy: -190.916 Base-Backbone interact. energy: -0.725 local terms energy: -181.831205 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -443.151377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.151377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.151377 (E_RNA) where: Base-Base interactions energy: -263.648 where: short stacking energy: -152.982 Base-Backbone interact. energy: -0.528 local terms energy: -178.975322 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -451.383920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.383920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.383920 (E_RNA) where: Base-Base interactions energy: -264.966 where: short stacking energy: -123.408 Base-Backbone interact. energy: -0.994 local terms energy: -185.424635 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -34.897 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: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -332.467474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.467474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.467474 (E_RNA) where: Base-Base interactions energy: -182.246 where: short stacking energy: -116.090 Base-Backbone interact. energy: -0.006 local terms energy: -150.214904 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -21.147 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: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -214.119292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.119292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.119292 (E_RNA) where: Base-Base interactions energy: -88.205 where: short stacking energy: -67.670 Base-Backbone interact. energy: -1.069 local terms energy: -124.845437 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -51.326 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -8.189 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: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -193.652301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.652301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.652301 (E_RNA) where: Base-Base interactions energy: -68.977 where: short stacking energy: -61.999 Base-Backbone interact. energy: -0.247 local terms energy: -124.429181 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: 6.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -752.033288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.033288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.033288 (E_RNA) where: Base-Base interactions energy: -510.869 where: short stacking energy: -217.227 Base-Backbone interact. energy: -0.606 local terms energy: -240.558835 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -55.439 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -65.919 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: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -732.423598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.423598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.423598 (E_RNA) where: Base-Base interactions energy: -500.215 where: short stacking energy: -235.861 Base-Backbone interact. energy: -0.959 local terms energy: -231.249575 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -62.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -725.751177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.751177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.751177 (E_RNA) where: Base-Base interactions energy: -495.248 where: short stacking energy: -221.532 Base-Backbone interact. energy: -0.332 local terms energy: -230.171484 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -66.271 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: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -652.997930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.997930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.997930 (E_RNA) where: Base-Base interactions energy: -424.693 where: short stacking energy: -194.172 Base-Backbone interact. energy: -0.587 local terms energy: -227.718121 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -58.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -642.165048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.165048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.165048 (E_RNA) where: Base-Base interactions energy: -434.835 where: short stacking energy: -173.350 Base-Backbone interact. energy: -1.051 local terms energy: -206.279826 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -45.133 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: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -449.097410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.097410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.097410 (E_RNA) where: Base-Base interactions energy: -286.457 where: short stacking energy: -162.152 Base-Backbone interact. energy: -0.175 local terms energy: -162.466250 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -30.201 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: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -458.940952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.940952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.940952 (E_RNA) where: Base-Base interactions energy: -279.310 where: short stacking energy: -128.846 Base-Backbone interact. energy: -0.364 local terms energy: -179.266430 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -348.646524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.646524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.646524 (E_RNA) where: Base-Base interactions energy: -171.172 where: short stacking energy: -98.313 Base-Backbone interact. energy: -0.352 local terms energy: -177.122990 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -23.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -219.645202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.645202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.645202 (E_RNA) where: Base-Base interactions energy: -101.494 where: short stacking energy: -67.765 Base-Backbone interact. energy: -0.081 local terms energy: -118.069781 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: 1.969 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: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -200.267952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.267952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.267952 (E_RNA) where: Base-Base interactions energy: -66.316 where: short stacking energy: -62.089 Base-Backbone interact. energy: 0.223 local terms energy: -134.175687 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: 3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -757.766367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.766367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.766367 (E_RNA) where: Base-Base interactions energy: -515.299 where: short stacking energy: -231.207 Base-Backbone interact. energy: -0.717 local terms energy: -241.750978 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -50.981 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -67.241 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: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -737.870511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.870511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.870511 (E_RNA) where: Base-Base interactions energy: -492.748 where: short stacking energy: -232.596 Base-Backbone interact. energy: 0.464 local terms energy: -245.586278 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -50.140 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -62.390 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: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -733.781705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.781705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.781705 (E_RNA) where: Base-Base interactions energy: -492.840 where: short stacking energy: -209.513 Base-Backbone interact. energy: -0.318 local terms energy: -240.624041 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -62.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -662.531709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.531709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.531709 (E_RNA) where: Base-Base interactions energy: -462.706 where: short stacking energy: -202.807 Base-Backbone interact. energy: -0.236 local terms energy: -199.589921 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -56.421 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: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -629.438092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.438092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.438092 (E_RNA) where: Base-Base interactions energy: -414.705 where: short stacking energy: -180.368 Base-Backbone interact. energy: -0.666 local terms energy: -214.067353 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -492.843950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.843950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.843950 (E_RNA) where: Base-Base interactions energy: -290.396 where: short stacking energy: -154.703 Base-Backbone interact. energy: -0.656 local terms energy: -201.792402 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -40.500 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: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -408.063351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.063351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.063351 (E_RNA) where: Base-Base interactions energy: -236.748 where: short stacking energy: -116.061 Base-Backbone interact. energy: -1.078 local terms energy: -170.236776 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -378.745370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.745370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.745370 (E_RNA) where: Base-Base interactions energy: -202.716 where: short stacking energy: -132.574 Base-Backbone interact. energy: -0.705 local terms energy: -175.324013 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -33.292 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: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -220.528515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.528515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.528515 (E_RNA) where: Base-Base interactions energy: -80.463 where: short stacking energy: -65.720 Base-Backbone interact. energy: -0.966 local terms energy: -139.100279 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -0.347 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: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -201.714588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.714588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.714588 (E_RNA) where: Base-Base interactions energy: -74.475 where: short stacking energy: -35.500 Base-Backbone interact. energy: -1.440 local terms energy: -125.800002 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -24.607 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: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -755.169994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.169994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.169994 (E_RNA) where: Base-Base interactions energy: -507.553 where: short stacking energy: -218.212 Base-Backbone interact. energy: -0.476 local terms energy: -247.140324 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -66.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -733.322728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.322728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.322728 (E_RNA) where: Base-Base interactions energy: -490.449 where: short stacking energy: -235.165 Base-Backbone interact. energy: 0.205 local terms energy: -243.079004 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -44.119 tors. eta vs tors. theta energy: -68.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -731.410885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.410885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.410885 (E_RNA) where: Base-Base interactions energy: -495.386 where: short stacking energy: -215.473 Base-Backbone interact. energy: -1.463 local terms energy: -234.561229 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -69.696 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: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -639.284886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.284886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.284886 (E_RNA) where: Base-Base interactions energy: -439.344 where: short stacking energy: -191.456 Base-Backbone interact. energy: 3.043 local terms energy: -202.983619 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -54.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -606.148167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.148167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.148167 (E_RNA) where: Base-Base interactions energy: -416.686 where: short stacking energy: -191.579 Base-Backbone interact. energy: 0.300 local terms energy: -189.762085 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -543.560752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.560752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.560752 (E_RNA) where: Base-Base interactions energy: -332.018 where: short stacking energy: -157.558 Base-Backbone interact. energy: 2.712 local terms energy: -214.255426 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -45.091 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: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -456.399591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.399591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.399591 (E_RNA) where: Base-Base interactions energy: -268.964 where: short stacking energy: -139.202 Base-Backbone interact. energy: 0.652 local terms energy: -188.087278 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -39.209 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: 204 Temperature: 1.250000 Total energy: -361.563944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.563944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.563944 (E_RNA) where: Base-Base interactions energy: -198.855 where: short stacking energy: -122.026 Base-Backbone interact. energy: -1.414 local terms energy: -161.294597 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -23.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -212.307334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.307334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.307334 (E_RNA) where: Base-Base interactions energy: -81.316 where: short stacking energy: -70.692 Base-Backbone interact. energy: -2.259 local terms energy: -128.732030 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -8.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -208.269785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.269785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.269785 (E_RNA) where: Base-Base interactions energy: -79.596 where: short stacking energy: -71.905 Base-Backbone interact. energy: -1.508 local terms energy: -127.165360 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -18.313 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: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -753.558370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.558370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.558370 (E_RNA) where: Base-Base interactions energy: -510.916 where: short stacking energy: -240.724 Base-Backbone interact. energy: 0.911 local terms energy: -243.553627 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -68.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -736.681043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.681043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.681043 (E_RNA) where: Base-Base interactions energy: -511.213 where: short stacking energy: -231.016 Base-Backbone interact. energy: 0.036 local terms energy: -225.504288 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -66.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -696.206965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.206965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.206965 (E_RNA) where: Base-Base interactions energy: -470.510 where: short stacking energy: -213.571 Base-Backbone interact. energy: -2.474 local terms energy: -223.223148 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -58.666 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: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -645.065389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.065389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.065389 (E_RNA) where: Base-Base interactions energy: -418.449 where: short stacking energy: -196.585 Base-Backbone interact. energy: -1.122 local terms energy: -225.494102 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -52.941 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -58.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -612.915761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.915761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.915761 (E_RNA) where: Base-Base interactions energy: -406.453 where: short stacking energy: -154.346 Base-Backbone interact. energy: -1.544 local terms energy: -204.918348 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -540.763106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.763106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.763106 (E_RNA) where: Base-Base interactions energy: -357.815 where: short stacking energy: -173.955 Base-Backbone interact. energy: 0.322 local terms energy: -183.269429 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -408.857938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.857938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.857938 (E_RNA) where: Base-Base interactions energy: -228.641 where: short stacking energy: -135.657 Base-Backbone interact. energy: -1.667 local terms energy: -178.549868 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -31.209 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: 205 Temperature: 1.250000 Total energy: -388.270374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.270374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.270374 (E_RNA) where: Base-Base interactions energy: -210.818 where: short stacking energy: -101.496 Base-Backbone interact. energy: -0.953 local terms energy: -176.498597 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -22.992 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: 205 Temperature: 1.300000 Total energy: -224.241147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.241147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.241147 (E_RNA) where: Base-Base interactions energy: -87.303 where: short stacking energy: -74.234 Base-Backbone interact. energy: -0.977 local terms energy: -135.961107 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -201.633519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.633519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.633519 (E_RNA) where: Base-Base interactions energy: -77.891 where: short stacking energy: -69.587 Base-Backbone interact. energy: -0.090 local terms energy: -123.652512 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: 3.005 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: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -751.820392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.820392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.820392 (E_RNA) where: Base-Base interactions energy: -524.093 where: short stacking energy: -243.443 Base-Backbone interact. energy: -0.306 local terms energy: -227.421106 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -69.594 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: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -732.113446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.113446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.113446 (E_RNA) where: Base-Base interactions energy: -483.405 where: short stacking energy: -210.580 Base-Backbone interact. energy: -0.364 local terms energy: -248.345005 where: bonds (distance) C4'-P energy: -51.745 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -68.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -706.683123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.683123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.683123 (E_RNA) where: Base-Base interactions energy: -474.520 where: short stacking energy: -210.637 Base-Backbone interact. energy: -1.931 local terms energy: -230.232726 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -62.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -632.183917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.183917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.183917 (E_RNA) where: Base-Base interactions energy: -405.860 where: short stacking energy: -185.684 Base-Backbone interact. energy: -1.048 local terms energy: -225.276375 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -51.444 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: 206 Temperature: 1.100000 Total energy: -616.211586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.211586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.211586 (E_RNA) where: Base-Base interactions energy: -420.067 where: short stacking energy: -176.916 Base-Backbone interact. energy: -1.848 local terms energy: -194.297434 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -532.478846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.478846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.478846 (E_RNA) where: Base-Base interactions energy: -346.910 where: short stacking energy: -167.767 Base-Backbone interact. energy: 1.673 local terms energy: -187.241927 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -40.567 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: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -449.594612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.594612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.594612 (E_RNA) where: Base-Base interactions energy: -269.206 where: short stacking energy: -145.786 Base-Backbone interact. energy: -0.803 local terms energy: -179.585727 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -31.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -344.935765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.935765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.935765 (E_RNA) where: Base-Base interactions energy: -196.268 where: short stacking energy: -115.249 Base-Backbone interact. energy: -0.681 local terms energy: -147.986668 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -15.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -218.630085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.630085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.630085 (E_RNA) where: Base-Base interactions energy: -69.331 where: short stacking energy: -61.515 Base-Backbone interact. energy: -0.649 local terms energy: -148.649856 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -25.340 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: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -207.562284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.562284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.562284 (E_RNA) where: Base-Base interactions energy: -85.934 where: short stacking energy: -60.883 Base-Backbone interact. energy: -1.174 local terms energy: -120.454125 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: 4.038 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: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -735.090986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.090986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.090986 (E_RNA) where: Base-Base interactions energy: -491.082 where: short stacking energy: -228.206 Base-Backbone interact. energy: -0.115 local terms energy: -243.894359 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -65.286 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: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -740.491158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.491158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.491158 (E_RNA) where: Base-Base interactions energy: -504.517 where: short stacking energy: -208.661 Base-Backbone interact. energy: -0.438 local terms energy: -235.536783 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -64.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -671.148824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.148824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.148824 (E_RNA) where: Base-Base interactions energy: -458.329 where: short stacking energy: -215.935 Base-Backbone interact. energy: -0.132 local terms energy: -212.687255 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -54.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -648.980230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.980230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.980230 (E_RNA) where: Base-Base interactions energy: -419.913 where: short stacking energy: -208.902 Base-Backbone interact. energy: -0.767 local terms energy: -228.300391 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -50.463 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -61.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -627.112449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.112449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.112449 (E_RNA) where: Base-Base interactions energy: -417.727 where: short stacking energy: -184.425 Base-Backbone interact. energy: -1.507 local terms energy: -207.878126 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -38.723 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: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -518.938940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.938940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.938940 (E_RNA) where: Base-Base interactions energy: -315.763 where: short stacking energy: -158.782 Base-Backbone interact. energy: -1.251 local terms energy: -201.925274 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -47.992 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: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -424.930836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.930836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.930836 (E_RNA) where: Base-Base interactions energy: -245.936 where: short stacking energy: -133.743 Base-Backbone interact. energy: -0.135 local terms energy: -178.859819 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -33.329 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: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -360.019770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.019770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.019770 (E_RNA) where: Base-Base interactions energy: -192.907 where: short stacking energy: -116.785 Base-Backbone interact. energy: -0.587 local terms energy: -166.526050 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -21.039 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: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -296.929372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.929372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.929372 (E_RNA) where: Base-Base interactions energy: -138.564 where: short stacking energy: -80.426 Base-Backbone interact. energy: -2.590 local terms energy: -155.775546 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -5.959 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: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -244.955775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.955775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.955775 (E_RNA) where: Base-Base interactions energy: -122.844 where: short stacking energy: -102.032 Base-Backbone interact. energy: 2.873 local terms energy: -124.984592 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -10.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -756.015448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.015448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.015448 (E_RNA) where: Base-Base interactions energy: -525.162 where: short stacking energy: -233.972 Base-Backbone interact. energy: 0.664 local terms energy: -231.516970 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -65.309 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: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -736.759608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.759608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.759608 (E_RNA) where: Base-Base interactions energy: -485.420 where: short stacking energy: -229.872 Base-Backbone interact. energy: -0.101 local terms energy: -251.238758 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -57.841 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -72.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -693.545799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.545799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.545799 (E_RNA) where: Base-Base interactions energy: -458.097 where: short stacking energy: -205.933 Base-Backbone interact. energy: -0.727 local terms energy: -234.722014 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -58.657 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: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -668.313944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.313944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.313944 (E_RNA) where: Base-Base interactions energy: -449.614 where: short stacking energy: -226.971 Base-Backbone interact. energy: -1.003 local terms energy: -217.696906 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -63.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -652.027932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.027932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.027932 (E_RNA) where: Base-Base interactions energy: -427.496 where: short stacking energy: -194.750 Base-Backbone interact. energy: 0.111 local terms energy: -224.643533 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -60.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -507.877050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.877050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.877050 (E_RNA) where: Base-Base interactions energy: -322.152 where: short stacking energy: -147.983 Base-Backbone interact. energy: -0.247 local terms energy: -185.478290 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -443.264346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.264346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.264346 (E_RNA) where: Base-Base interactions energy: -243.697 where: short stacking energy: -123.772 Base-Backbone interact. energy: -1.003 local terms energy: -198.564084 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -357.241299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.241299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.241299 (E_RNA) where: Base-Base interactions energy: -196.416 where: short stacking energy: -115.047 Base-Backbone interact. energy: -0.864 local terms energy: -159.961413 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -16.802 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: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -297.620833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.620833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.620833 (E_RNA) where: Base-Base interactions energy: -164.786 where: short stacking energy: -89.644 Base-Backbone interact. energy: 0.179 local terms energy: -133.014131 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -8.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -207.556512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.556512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.556512 (E_RNA) where: Base-Base interactions energy: -82.928 where: short stacking energy: -57.944 Base-Backbone interact. energy: 0.475 local terms energy: -125.103492 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: 3.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -759.890101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.890101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.890101 (E_RNA) where: Base-Base interactions energy: -512.576 where: short stacking energy: -222.447 Base-Backbone interact. energy: -2.967 local terms energy: -244.347123 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -66.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -744.111570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.111570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.111570 (E_RNA) where: Base-Base interactions energy: -514.636 where: short stacking energy: -227.819 Base-Backbone interact. energy: -1.107 local terms energy: -228.368728 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -69.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -707.778386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.778386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.778386 (E_RNA) where: Base-Base interactions energy: -479.510 where: short stacking energy: -219.920 Base-Backbone interact. energy: -0.247 local terms energy: -228.020975 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -66.024 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: 209 Temperature: 1.050000 Total energy: -640.350637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.350637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.350637 (E_RNA) where: Base-Base interactions energy: -406.867 where: short stacking energy: -191.736 Base-Backbone interact. energy: -3.150 local terms energy: -230.333587 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -55.948 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: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -645.928696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.928696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.928696 (E_RNA) where: Base-Base interactions energy: -437.695 where: short stacking energy: -186.019 Base-Backbone interact. energy: -1.393 local terms energy: -206.841120 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -538.302214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.302214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.302214 (E_RNA) where: Base-Base interactions energy: -343.666 where: short stacking energy: -163.053 Base-Backbone interact. energy: -0.511 local terms energy: -194.125665 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -454.491555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.491555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.491555 (E_RNA) where: Base-Base interactions energy: -258.829 where: short stacking energy: -132.814 Base-Backbone interact. energy: -0.750 local terms energy: -194.912093 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -363.949776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.949776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.949776 (E_RNA) where: Base-Base interactions energy: -192.270 where: short stacking energy: -112.393 Base-Backbone interact. energy: 0.803 local terms energy: -172.482905 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -312.482721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.482721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.482721 (E_RNA) where: Base-Base interactions energy: -176.346 where: short stacking energy: -101.545 Base-Backbone interact. energy: -0.193 local terms energy: -135.943296 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -8.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -191.166136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.166136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.166136 (E_RNA) where: Base-Base interactions energy: -68.964 where: short stacking energy: -59.467 Base-Backbone interact. energy: -0.719 local terms energy: -121.482954 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: 3.391 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: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -766.043707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.043707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.043707 (E_RNA) where: Base-Base interactions energy: -520.178 where: short stacking energy: -234.090 Base-Backbone interact. energy: -1.056 local terms energy: -244.809958 where: bonds (distance) C4'-P energy: -48.635 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -64.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -745.484288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.484288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.484288 (E_RNA) where: Base-Base interactions energy: -496.336 where: short stacking energy: -225.384 Base-Backbone interact. energy: -0.355 local terms energy: -248.793475 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -72.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -717.430010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.430010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.430010 (E_RNA) where: Base-Base interactions energy: -481.663 where: short stacking energy: -221.967 Base-Backbone interact. energy: -0.191 local terms energy: -235.576037 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -40.217 tors. eta vs tors. theta energy: -64.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -660.394812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.394812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.394812 (E_RNA) where: Base-Base interactions energy: -440.644 where: short stacking energy: -203.970 Base-Backbone interact. energy: 1.400 local terms energy: -221.151300 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -51.084 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -56.453 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: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -645.711077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.711077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.711077 (E_RNA) where: Base-Base interactions energy: -429.995 where: short stacking energy: -191.486 Base-Backbone interact. energy: -0.591 local terms energy: -215.125202 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -53.926 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: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -484.104823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.104823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.104823 (E_RNA) where: Base-Base interactions energy: -301.516 where: short stacking energy: -143.382 Base-Backbone interact. energy: 0.946 local terms energy: -183.534541 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -32.013 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: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -388.592910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.592910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.592910 (E_RNA) where: Base-Base interactions energy: -213.536 where: short stacking energy: -134.925 Base-Backbone interact. energy: 5.206 local terms energy: -180.262272 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -439.956327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.956327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.956327 (E_RNA) where: Base-Base interactions energy: -275.714 where: short stacking energy: -134.573 Base-Backbone interact. energy: -1.652 local terms energy: -162.590176 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -30.053 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: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -212.278012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.278012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.278012 (E_RNA) where: Base-Base interactions energy: -67.507 where: short stacking energy: -61.930 Base-Backbone interact. energy: -0.507 local terms energy: -144.264880 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -3.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -335.128080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.128080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.128080 (E_RNA) where: Base-Base interactions energy: -181.386 where: short stacking energy: -104.929 Base-Backbone interact. energy: -1.859 local terms energy: -151.883797 where: bonds (distance) C4'-P energy: -50.488 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -18.503 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: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -764.657479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.657479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.657479 (E_RNA) where: Base-Base interactions energy: -524.094 where: short stacking energy: -217.861 Base-Backbone interact. energy: -1.115 local terms energy: -239.449148 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -63.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -754.968790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.968790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.968790 (E_RNA) where: Base-Base interactions energy: -517.183 where: short stacking energy: -219.826 Base-Backbone interact. energy: -0.374 local terms energy: -237.411148 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -72.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -725.991933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.991933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.991933 (E_RNA) where: Base-Base interactions energy: -481.766 where: short stacking energy: -226.231 Base-Backbone interact. energy: -1.720 local terms energy: -242.506008 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -53.475 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -64.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -653.185506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.185506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.185506 (E_RNA) where: Base-Base interactions energy: -444.627 where: short stacking energy: -210.101 Base-Backbone interact. energy: -1.588 local terms energy: -206.971010 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -55.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -643.212865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.212865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.212865 (E_RNA) where: Base-Base interactions energy: -439.159 where: short stacking energy: -187.410 Base-Backbone interact. energy: -0.769 local terms energy: -203.284582 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -51.529 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: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -524.122641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.122641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.122641 (E_RNA) where: Base-Base interactions energy: -339.183 where: short stacking energy: -168.852 Base-Backbone interact. energy: -0.495 local terms energy: -184.444894 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -345.890957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.890957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.890957 (E_RNA) where: Base-Base interactions energy: -192.797 where: short stacking energy: -105.302 Base-Backbone interact. energy: 1.914 local terms energy: -155.007763 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -23.482 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: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -432.199862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.199862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.199862 (E_RNA) where: Base-Base interactions energy: -259.784 where: short stacking energy: -130.952 Base-Backbone interact. energy: -0.055 local terms energy: -172.361426 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -24.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -217.691423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.691423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.691423 (E_RNA) where: Base-Base interactions energy: -66.362 where: short stacking energy: -63.279 Base-Backbone interact. energy: -0.232 local terms energy: -151.097261 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -48.465 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -2.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -295.432612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.432612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.432612 (E_RNA) where: Base-Base interactions energy: -164.038 where: short stacking energy: -84.101 Base-Backbone interact. energy: -0.459 local terms energy: -130.936317 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -5.991 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: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -773.967730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.967730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.967730 (E_RNA) where: Base-Base interactions energy: -515.150 where: short stacking energy: -232.147 Base-Backbone interact. energy: -1.406 local terms energy: -257.412271 where: bonds (distance) C4'-P energy: -49.231 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -78.036 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: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -750.170136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.170136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.170136 (E_RNA) where: Base-Base interactions energy: -502.555 where: short stacking energy: -217.399 Base-Backbone interact. energy: -1.801 local terms energy: -245.814280 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -66.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -732.804137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.804137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.804137 (E_RNA) where: Base-Base interactions energy: -492.289 where: short stacking energy: -225.004 Base-Backbone interact. energy: -0.496 local terms energy: -240.019034 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -68.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -653.639772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.639772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.639772 (E_RNA) where: Base-Base interactions energy: -425.168 where: short stacking energy: -202.373 Base-Backbone interact. energy: -0.790 local terms energy: -227.681665 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -54.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -625.346821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.346821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.346821 (E_RNA) where: Base-Base interactions energy: -421.709 where: short stacking energy: -183.499 Base-Backbone interact. energy: -0.714 local terms energy: -202.923366 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -502.607678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.607678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.607678 (E_RNA) where: Base-Base interactions energy: -313.985 where: short stacking energy: -139.441 Base-Backbone interact. energy: -0.882 local terms energy: -187.740522 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -53.173 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -31.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -468.488066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.488066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.488066 (E_RNA) where: Base-Base interactions energy: -289.531 where: short stacking energy: -142.586 Base-Backbone interact. energy: -0.114 local terms energy: -178.843505 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -353.638387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.638387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.638387 (E_RNA) where: Base-Base interactions energy: -192.089 where: short stacking energy: -113.169 Base-Backbone interact. energy: 0.919 local terms energy: -162.468774 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -288.476579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.476579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.476579 (E_RNA) where: Base-Base interactions energy: -134.195 where: short stacking energy: -85.610 Base-Backbone interact. energy: -0.025 local terms energy: -154.256766 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -6.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -209.920894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.920894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.920894 (E_RNA) where: Base-Base interactions energy: -75.538 where: short stacking energy: -64.371 Base-Backbone interact. energy: -1.110 local terms energy: -133.271976 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -19.944 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: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -750.873824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.873824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.873824 (E_RNA) where: Base-Base interactions energy: -500.162 where: short stacking energy: -230.032 Base-Backbone interact. energy: -0.320 local terms energy: -250.392136 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -71.979 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: 213 Temperature: 0.950000 Total energy: -751.782860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.782860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.782860 (E_RNA) where: Base-Base interactions energy: -502.552 where: short stacking energy: -218.064 Base-Backbone interact. energy: -0.379 local terms energy: -248.851427 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -70.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -726.350942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.350942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.350942 (E_RNA) where: Base-Base interactions energy: -493.867 where: short stacking energy: -231.204 Base-Backbone interact. energy: -0.457 local terms energy: -232.026260 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -63.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -665.270266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.270266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.270266 (E_RNA) where: Base-Base interactions energy: -439.181 where: short stacking energy: -206.392 Base-Backbone interact. energy: -1.746 local terms energy: -224.342528 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -630.589252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.589252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.589252 (E_RNA) where: Base-Base interactions energy: -420.412 where: short stacking energy: -184.028 Base-Backbone interact. energy: -1.777 local terms energy: -208.399701 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -54.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -481.139551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.139551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.139551 (E_RNA) where: Base-Base interactions energy: -306.914 where: short stacking energy: -152.686 Base-Backbone interact. energy: -0.831 local terms energy: -173.394987 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -36.287 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: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -470.433804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.433804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.433804 (E_RNA) where: Base-Base interactions energy: -297.839 where: short stacking energy: -143.744 Base-Backbone interact. energy: -0.368 local terms energy: -172.226735 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -368.378743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.378743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.378743 (E_RNA) where: Base-Base interactions energy: -209.342 where: short stacking energy: -108.890 Base-Backbone interact. energy: -0.200 local terms energy: -158.836379 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -14.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -273.266742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.266742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.266742 (E_RNA) where: Base-Base interactions energy: -123.902 where: short stacking energy: -88.345 Base-Backbone interact. energy: -0.695 local terms energy: -148.669540 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -13.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -203.927691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.927691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.927691 (E_RNA) where: Base-Base interactions energy: -62.673 where: short stacking energy: -61.691 Base-Backbone interact. energy: 1.460 local terms energy: -142.715330 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: 6.298 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: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -759.767741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.767741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.767741 (E_RNA) where: Base-Base interactions energy: -511.721 where: short stacking energy: -240.476 Base-Backbone interact. energy: -1.390 local terms energy: -246.656763 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -74.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -721.499608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.499608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.499608 (E_RNA) where: Base-Base interactions energy: -477.581 where: short stacking energy: -224.186 Base-Backbone interact. energy: -1.555 local terms energy: -242.363812 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -66.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -726.826709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.826709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.826709 (E_RNA) where: Base-Base interactions energy: -477.924 where: short stacking energy: -212.675 Base-Backbone interact. energy: -1.085 local terms energy: -247.817345 where: bonds (distance) C4'-P energy: -48.751 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -68.632 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: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -649.591337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.591337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.591337 (E_RNA) where: Base-Base interactions energy: -418.933 where: short stacking energy: -191.247 Base-Backbone interact. energy: -1.377 local terms energy: -229.281290 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -40.278 tors. eta vs tors. theta energy: -53.493 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: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -619.622614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.622614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.622614 (E_RNA) where: Base-Base interactions energy: -422.345 where: short stacking energy: -169.526 Base-Backbone interact. energy: -0.658 local terms energy: -196.619383 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -503.964051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.964051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.964051 (E_RNA) where: Base-Base interactions energy: -308.766 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.364 local terms energy: -194.834400 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -484.429289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.429289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.429289 (E_RNA) where: Base-Base interactions energy: -298.244 where: short stacking energy: -143.936 Base-Backbone interact. energy: -0.150 local terms energy: -186.035760 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -34.515 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: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -353.731659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.731659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.731659 (E_RNA) where: Base-Base interactions energy: -186.242 where: short stacking energy: -111.779 Base-Backbone interact. energy: 0.307 local terms energy: -167.796693 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -233.767870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.767870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.767870 (E_RNA) where: Base-Base interactions energy: -85.550 where: short stacking energy: -66.630 Base-Backbone interact. energy: 0.526 local terms energy: -148.744537 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: 3.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -240.540959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.540959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.540959 (E_RNA) where: Base-Base interactions energy: -109.156 where: short stacking energy: -69.248 Base-Backbone interact. energy: 0.090 local terms energy: -131.474830 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -1.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -767.968068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.968068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.968068 (E_RNA) where: Base-Base interactions energy: -506.000 where: short stacking energy: -233.635 Base-Backbone interact. energy: -0.189 local terms energy: -261.779542 where: bonds (distance) C4'-P energy: -50.248 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -55.656 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -77.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -751.701337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.701337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.701337 (E_RNA) where: Base-Base interactions energy: -501.430 where: short stacking energy: -219.756 Base-Backbone interact. energy: -1.531 local terms energy: -248.739916 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -70.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -711.052693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.052693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.052693 (E_RNA) where: Base-Base interactions energy: -483.034 where: short stacking energy: -219.766 Base-Backbone interact. energy: -1.467 local terms energy: -226.551711 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -51.944 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -61.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -654.230208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.230208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.230208 (E_RNA) where: Base-Base interactions energy: -437.180 where: short stacking energy: -196.633 Base-Backbone interact. energy: 0.498 local terms energy: -217.548512 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -646.556474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.556474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.556474 (E_RNA) where: Base-Base interactions energy: -440.189 where: short stacking energy: -204.263 Base-Backbone interact. energy: -1.991 local terms energy: -204.376670 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -57.227 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: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -554.009777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.009777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.009777 (E_RNA) where: Base-Base interactions energy: -349.583 where: short stacking energy: -180.269 Base-Backbone interact. energy: -0.159 local terms energy: -204.267323 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -468.364383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.364383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.364383 (E_RNA) where: Base-Base interactions energy: -305.304 where: short stacking energy: -149.099 Base-Backbone interact. energy: -0.310 local terms energy: -162.750215 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -368.184431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.184431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.184431 (E_RNA) where: Base-Base interactions energy: -203.499 where: short stacking energy: -113.783 Base-Backbone interact. energy: -1.682 local terms energy: -163.003068 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -16.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -219.671069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.671069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.671069 (E_RNA) where: Base-Base interactions energy: -91.280 where: short stacking energy: -65.205 Base-Backbone interact. energy: 2.514 local terms energy: -130.905541 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -53.297 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: 11.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -209.977678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.977678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.977678 (E_RNA) where: Base-Base interactions energy: -75.644 where: short stacking energy: -58.158 Base-Backbone interact. energy: 1.311 local terms energy: -135.645464 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -3.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -761.786886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.786886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.786886 (E_RNA) where: Base-Base interactions energy: -514.556 where: short stacking energy: -225.243 Base-Backbone interact. energy: -0.112 local terms energy: -247.119329 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -55.589 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -70.070 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: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -750.433523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.433523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.433523 (E_RNA) where: Base-Base interactions energy: -511.511 where: short stacking energy: -225.767 Base-Backbone interact. energy: -0.508 local terms energy: -238.414049 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -72.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -721.089029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.089029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.089029 (E_RNA) where: Base-Base interactions energy: -493.568 where: short stacking energy: -219.130 Base-Backbone interact. energy: -1.040 local terms energy: -226.481182 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -60.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -662.688622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.688622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.688622 (E_RNA) where: Base-Base interactions energy: -462.536 where: short stacking energy: -205.554 Base-Backbone interact. energy: -0.138 local terms energy: -200.015346 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -627.570246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.570246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.570246 (E_RNA) where: Base-Base interactions energy: -419.441 where: short stacking energy: -179.592 Base-Backbone interact. energy: -0.480 local terms energy: -207.648928 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -53.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -508.531559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.531559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.531559 (E_RNA) where: Base-Base interactions energy: -318.520 where: short stacking energy: -156.031 Base-Backbone interact. energy: 3.240 local terms energy: -193.251378 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -31.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -458.219964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.219964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.219964 (E_RNA) where: Base-Base interactions energy: -275.807 where: short stacking energy: -132.851 Base-Backbone interact. energy: -1.011 local terms energy: -181.401877 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -377.456332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.456332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.456332 (E_RNA) where: Base-Base interactions energy: -230.670 where: short stacking energy: -119.840 Base-Backbone interact. energy: 0.478 local terms energy: -147.264378 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -19.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -219.329894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.329894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.329894 (E_RNA) where: Base-Base interactions energy: -95.825 where: short stacking energy: -70.425 Base-Backbone interact. energy: 3.320 local terms energy: -126.824881 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: 1.344 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: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -210.386621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.386621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.386621 (E_RNA) where: Base-Base interactions energy: -84.211 where: short stacking energy: -49.664 Base-Backbone interact. energy: 0.071 local terms energy: -126.247263 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: 7.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -755.820654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.820654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.820654 (E_RNA) where: Base-Base interactions energy: -508.334 where: short stacking energy: -228.447 Base-Backbone interact. energy: -1.863 local terms energy: -245.623565 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -67.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -743.028369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.028369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.028369 (E_RNA) where: Base-Base interactions energy: -498.512 where: short stacking energy: -243.098 Base-Backbone interact. energy: -1.225 local terms energy: -243.290552 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -68.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -728.606619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.606619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.606619 (E_RNA) where: Base-Base interactions energy: -500.670 where: short stacking energy: -230.213 Base-Backbone interact. energy: -0.558 local terms energy: -227.378268 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -73.524 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: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -659.599392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.599392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.599392 (E_RNA) where: Base-Base interactions energy: -453.524 where: short stacking energy: -197.837 Base-Backbone interact. energy: -1.988 local terms energy: -204.087741 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -46.918 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: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -621.071421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.071421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.071421 (E_RNA) where: Base-Base interactions energy: -400.352 where: short stacking energy: -186.454 Base-Backbone interact. energy: 0.541 local terms energy: -221.260851 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -52.822 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: 217 Temperature: 1.150000 Total energy: -528.691567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.691567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.691567 (E_RNA) where: Base-Base interactions energy: -328.212 where: short stacking energy: -174.308 Base-Backbone interact. energy: -0.531 local terms energy: -199.949015 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -44.786 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: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -443.563131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.563131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.563131 (E_RNA) where: Base-Base interactions energy: -267.201 where: short stacking energy: -119.984 Base-Backbone interact. energy: -1.234 local terms energy: -175.128856 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -37.987 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: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -349.626619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.626619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.626619 (E_RNA) where: Base-Base interactions energy: -195.490 where: short stacking energy: -100.261 Base-Backbone interact. energy: -3.409 local terms energy: -150.727634 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -12.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -217.335848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.335848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.335848 (E_RNA) where: Base-Base interactions energy: -87.526 where: short stacking energy: -83.563 Base-Backbone interact. energy: 0.516 local terms energy: -130.325690 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -6.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -224.616484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.616484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.616484 (E_RNA) where: Base-Base interactions energy: -118.520 where: short stacking energy: -70.880 Base-Backbone interact. energy: -0.254 local terms energy: -105.842000 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -0.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -754.524339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.524339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.524339 (E_RNA) where: Base-Base interactions energy: -513.651 where: short stacking energy: -228.303 Base-Backbone interact. energy: -1.088 local terms energy: -239.785454 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -65.555 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: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -731.281132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.281132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.281132 (E_RNA) where: Base-Base interactions energy: -485.314 where: short stacking energy: -222.534 Base-Backbone interact. energy: -1.868 local terms energy: -244.099015 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -58.035 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -59.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -733.937007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.937007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.937007 (E_RNA) where: Base-Base interactions energy: -492.540 where: short stacking energy: -225.488 Base-Backbone interact. energy: -0.076 local terms energy: -241.321390 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -73.712 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: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -673.019449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.019449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.019449 (E_RNA) where: Base-Base interactions energy: -446.047 where: short stacking energy: -192.135 Base-Backbone interact. energy: -1.874 local terms energy: -225.098469 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -51.949 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -53.790 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: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -633.303210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.303210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.303210 (E_RNA) where: Base-Base interactions energy: -428.668 where: short stacking energy: -206.340 Base-Backbone interact. energy: -0.683 local terms energy: -203.952620 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -56.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -511.900240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.900240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.900240 (E_RNA) where: Base-Base interactions energy: -314.099 where: short stacking energy: -141.653 Base-Backbone interact. energy: -0.181 local terms energy: -197.620265 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -455.592782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.592782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.592782 (E_RNA) where: Base-Base interactions energy: -280.319 where: short stacking energy: -125.360 Base-Backbone interact. energy: -1.148 local terms energy: -174.125776 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -18.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -311.277322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.277322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.277322 (E_RNA) where: Base-Base interactions energy: -174.140 where: short stacking energy: -103.359 Base-Backbone interact. energy: -0.607 local terms energy: -136.530551 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -9.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -215.829525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.829525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.829525 (E_RNA) where: Base-Base interactions energy: -84.892 where: short stacking energy: -62.147 Base-Backbone interact. energy: -2.172 local terms energy: -128.766000 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: 6.622 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: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -234.177814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.177814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.177814 (E_RNA) where: Base-Base interactions energy: -84.216 where: short stacking energy: -66.816 Base-Backbone interact. energy: 2.170 local terms energy: -152.132774 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -8.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -758.790680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.790680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.790680 (E_RNA) where: Base-Base interactions energy: -512.149 where: short stacking energy: -225.560 Base-Backbone interact. energy: -3.029 local terms energy: -243.613064 where: bonds (distance) C4'-P energy: -47.784 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -54.848 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -64.028 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: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -732.396257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.396257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.396257 (E_RNA) where: Base-Base interactions energy: -498.633 where: short stacking energy: -223.397 Base-Backbone interact. energy: -0.977 local terms energy: -232.786396 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -51.922 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -57.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -727.047682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.047682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.047682 (E_RNA) where: Base-Base interactions energy: -493.976 where: short stacking energy: -227.195 Base-Backbone interact. energy: -0.484 local terms energy: -232.587742 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -65.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -625.522345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.522345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.522345 (E_RNA) where: Base-Base interactions energy: -416.995 where: short stacking energy: -175.873 Base-Backbone interact. energy: -2.117 local terms energy: -206.410625 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -42.054 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: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -614.317649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.317649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.317649 (E_RNA) where: Base-Base interactions energy: -397.787 where: short stacking energy: -184.058 Base-Backbone interact. energy: -0.926 local terms energy: -215.604592 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -42.955 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: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -532.946012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.946012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.946012 (E_RNA) where: Base-Base interactions energy: -334.320 where: short stacking energy: -177.585 Base-Backbone interact. energy: 0.274 local terms energy: -198.900164 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -465.657280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.657280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.657280 (E_RNA) where: Base-Base interactions energy: -282.098 where: short stacking energy: -149.405 Base-Backbone interact. energy: 0.261 local terms energy: -183.820602 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -319.883649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.883649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.883649 (E_RNA) where: Base-Base interactions energy: -169.011 where: short stacking energy: -109.081 Base-Backbone interact. energy: -0.966 local terms energy: -149.906110 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -12.592 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: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -226.404962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.404962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.404962 (E_RNA) where: Base-Base interactions energy: -104.958 where: short stacking energy: -62.952 Base-Backbone interact. energy: 0.690 local terms energy: -122.137068 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: 6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -207.490565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.490565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.490565 (E_RNA) where: Base-Base interactions energy: -84.250 where: short stacking energy: -83.073 Base-Backbone interact. energy: -0.780 local terms energy: -122.460642 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -24.781 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: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -738.607566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.607566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.607566 (E_RNA) where: Base-Base interactions energy: -503.454 where: short stacking energy: -215.939 Base-Backbone interact. energy: -1.670 local terms energy: -233.482697 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -57.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -752.983216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.983216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.983216 (E_RNA) where: Base-Base interactions energy: -515.760 where: short stacking energy: -222.152 Base-Backbone interact. energy: -0.875 local terms energy: -236.348568 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -60.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -738.936464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.936464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.936464 (E_RNA) where: Base-Base interactions energy: -496.491 where: short stacking energy: -230.414 Base-Backbone interact. energy: -1.387 local terms energy: -241.058594 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -72.252 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: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -635.304860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.304860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.304860 (E_RNA) where: Base-Base interactions energy: -421.118 where: short stacking energy: -185.469 Base-Backbone interact. energy: -0.583 local terms energy: -213.603174 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -44.373 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: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -619.680872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.680872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.680872 (E_RNA) where: Base-Base interactions energy: -412.294 where: short stacking energy: -192.729 Base-Backbone interact. energy: -0.587 local terms energy: -206.799656 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -58.565 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: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -523.515578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.515578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.515578 (E_RNA) where: Base-Base interactions energy: -330.221 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.842 local terms energy: -192.453134 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -474.847682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.847682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.847682 (E_RNA) where: Base-Base interactions energy: -289.270 where: short stacking energy: -137.196 Base-Backbone interact. energy: -0.582 local terms energy: -184.995654 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -317.470612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.470612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.470612 (E_RNA) where: Base-Base interactions energy: -173.862 where: short stacking energy: -94.279 Base-Backbone interact. energy: 2.508 local terms energy: -146.116672 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -10.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -221.307460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.307460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.307460 (E_RNA) where: Base-Base interactions energy: -89.399 where: short stacking energy: -86.336 Base-Backbone interact. energy: -1.075 local terms energy: -130.833353 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -3.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -244.429002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.429002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.429002 (E_RNA) where: Base-Base interactions energy: -112.874 where: short stacking energy: -92.312 Base-Backbone interact. energy: -0.512 local terms energy: -131.042789 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -740.608305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.608305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.608305 (E_RNA) where: Base-Base interactions energy: -510.310 where: short stacking energy: -221.899 Base-Backbone interact. energy: -2.441 local terms energy: -227.857468 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -59.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -733.823955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.823955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.823955 (E_RNA) where: Base-Base interactions energy: -499.663 where: short stacking energy: -217.783 Base-Backbone interact. energy: -1.898 local terms energy: -232.262446 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -68.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -740.230563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.230563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.230563 (E_RNA) where: Base-Base interactions energy: -494.483 where: short stacking energy: -232.361 Base-Backbone interact. energy: -1.049 local terms energy: -244.698070 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -52.582 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -69.180 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: 221 Temperature: 1.050000 Total energy: -619.525809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.525809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.525809 (E_RNA) where: Base-Base interactions energy: -397.265 where: short stacking energy: -183.202 Base-Backbone interact. energy: -0.378 local terms energy: -221.882587 where: bonds (distance) C4'-P energy: -47.692 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -619.036505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.036505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.036505 (E_RNA) where: Base-Base interactions energy: -422.447 where: short stacking energy: -180.097 Base-Backbone interact. energy: -2.257 local terms energy: -194.332012 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -487.550865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.550865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.550865 (E_RNA) where: Base-Base interactions energy: -290.884 where: short stacking energy: -146.191 Base-Backbone interact. energy: -2.276 local terms energy: -194.390673 where: bonds (distance) C4'-P energy: -51.907 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -484.837298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.837298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.837298 (E_RNA) where: Base-Base interactions energy: -292.773 where: short stacking energy: -127.907 Base-Backbone interact. energy: -1.146 local terms energy: -190.919154 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -319.248999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.248999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.248999 (E_RNA) where: Base-Base interactions energy: -157.969 where: short stacking energy: -91.960 Base-Backbone interact. energy: -0.514 local terms energy: -160.766584 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -16.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -229.944776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.944776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.944776 (E_RNA) where: Base-Base interactions energy: -79.850 where: short stacking energy: -63.890 Base-Backbone interact. energy: -0.593 local terms energy: -149.502477 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -2.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -199.012723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.012723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.012723 (E_RNA) where: Base-Base interactions energy: -68.620 where: short stacking energy: -63.766 Base-Backbone interact. energy: -0.275 local terms energy: -130.117756 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: 4.320 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: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -745.777279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.777279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.777279 (E_RNA) where: Base-Base interactions energy: -511.696 where: short stacking energy: -221.365 Base-Backbone interact. energy: -1.678 local terms energy: -232.403346 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -69.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -724.499174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.499174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.499174 (E_RNA) where: Base-Base interactions energy: -490.765 where: short stacking energy: -235.337 Base-Backbone interact. energy: 2.812 local terms energy: -236.545800 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -52.653 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -61.719 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: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -724.360745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.360745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.360745 (E_RNA) where: Base-Base interactions energy: -476.746 where: short stacking energy: -226.493 Base-Backbone interact. energy: 0.417 local terms energy: -248.032409 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -70.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -642.809504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.809504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.809504 (E_RNA) where: Base-Base interactions energy: -422.608 where: short stacking energy: -194.642 Base-Backbone interact. energy: 0.627 local terms energy: -220.828055 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -56.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -652.107944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.107944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.107944 (E_RNA) where: Base-Base interactions energy: -425.230 where: short stacking energy: -168.832 Base-Backbone interact. energy: -1.759 local terms energy: -225.119375 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -55.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -493.459814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.459814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.459814 (E_RNA) where: Base-Base interactions energy: -298.475 where: short stacking energy: -151.173 Base-Backbone interact. energy: -0.737 local terms energy: -194.248109 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -43.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -492.654479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.654479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.654479 (E_RNA) where: Base-Base interactions energy: -292.022 where: short stacking energy: -147.505 Base-Backbone interact. energy: 2.794 local terms energy: -203.426113 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -342.652194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.652194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.652194 (E_RNA) where: Base-Base interactions energy: -177.292 where: short stacking energy: -105.811 Base-Backbone interact. energy: -1.235 local terms energy: -164.125683 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -14.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -229.528626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.528626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.528626 (E_RNA) where: Base-Base interactions energy: -95.832 where: short stacking energy: -77.557 Base-Backbone interact. energy: -1.268 local terms energy: -132.428259 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -25.953 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: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -198.399869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.399869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.399869 (E_RNA) where: Base-Base interactions energy: -80.857 where: short stacking energy: -70.046 Base-Backbone interact. energy: -1.110 local terms energy: -116.433425 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: 6.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -748.198481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.198481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.198481 (E_RNA) where: Base-Base interactions energy: -508.541 where: short stacking energy: -213.948 Base-Backbone interact. energy: -1.016 local terms energy: -238.641205 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -65.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -750.430985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.430985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.430985 (E_RNA) where: Base-Base interactions energy: -497.551 where: short stacking energy: -231.493 Base-Backbone interact. energy: -2.095 local terms energy: -250.785543 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -55.607 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -73.058 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: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -718.860834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.860834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.860834 (E_RNA) where: Base-Base interactions energy: -483.222 where: short stacking energy: -220.545 Base-Backbone interact. energy: -0.160 local terms energy: -235.478595 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -70.565 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: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -652.536444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.536444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.536444 (E_RNA) where: Base-Base interactions energy: -446.163 where: short stacking energy: -176.052 Base-Backbone interact. energy: -0.729 local terms energy: -205.644575 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -625.570295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.570295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.570295 (E_RNA) where: Base-Base interactions energy: -423.616 where: short stacking energy: -184.653 Base-Backbone interact. energy: -2.024 local terms energy: -199.930625 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -54.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -546.205784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.205784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.205784 (E_RNA) where: Base-Base interactions energy: -355.687 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.167 local terms energy: -190.351770 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -45.773 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: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -498.649722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.649722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.649722 (E_RNA) where: Base-Base interactions energy: -307.689 where: short stacking energy: -152.169 Base-Backbone interact. energy: -0.231 local terms energy: -190.729627 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -374.752561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.752561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.752561 (E_RNA) where: Base-Base interactions energy: -208.921 where: short stacking energy: -125.136 Base-Backbone interact. energy: -0.219 local terms energy: -165.611978 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -21.790 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: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -237.428830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.428830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.428830 (E_RNA) where: Base-Base interactions energy: -100.226 where: short stacking energy: -95.693 Base-Backbone interact. energy: 2.032 local terms energy: -139.234813 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -4.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -203.791063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.791063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.791063 (E_RNA) where: Base-Base interactions energy: -78.395 where: short stacking energy: -65.476 Base-Backbone interact. energy: 0.603 local terms energy: -125.998635 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -4.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -754.809337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.809337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.809337 (E_RNA) where: Base-Base interactions energy: -516.096 where: short stacking energy: -242.329 Base-Backbone interact. energy: -1.722 local terms energy: -236.990579 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -71.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -731.900124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.900124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.900124 (E_RNA) where: Base-Base interactions energy: -481.714 where: short stacking energy: -222.285 Base-Backbone interact. energy: -2.300 local terms energy: -247.885414 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -56.107 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -64.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -728.491860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.491860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.491860 (E_RNA) where: Base-Base interactions energy: -479.020 where: short stacking energy: -232.216 Base-Backbone interact. energy: -0.855 local terms energy: -248.617317 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -51.425 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -77.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -652.973967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.973967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.973967 (E_RNA) where: Base-Base interactions energy: -447.746 where: short stacking energy: -184.902 Base-Backbone interact. energy: -0.802 local terms energy: -204.426083 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -49.707 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: 224 Temperature: 1.100000 Total energy: -573.020651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.020651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.020651 (E_RNA) where: Base-Base interactions energy: -377.873 where: short stacking energy: -175.405 Base-Backbone interact. energy: -0.542 local terms energy: -194.605853 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -525.789459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.789459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.789459 (E_RNA) where: Base-Base interactions energy: -328.195 where: short stacking energy: -158.262 Base-Backbone interact. energy: -1.000 local terms energy: -196.594145 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -44.594 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: 224 Temperature: 1.200000 Total energy: -473.971487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.971487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.971487 (E_RNA) where: Base-Base interactions energy: -284.698 where: short stacking energy: -149.531 Base-Backbone interact. energy: 0.498 local terms energy: -189.771707 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -38.531 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: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -349.183345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.183345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.183345 (E_RNA) where: Base-Base interactions energy: -205.232 where: short stacking energy: -112.908 Base-Backbone interact. energy: 3.780 local terms energy: -147.731152 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -263.125199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.125199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.125199 (E_RNA) where: Base-Base interactions energy: -135.224 where: short stacking energy: -72.951 Base-Backbone interact. energy: -0.996 local terms energy: -126.906075 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: 12.143 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: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -203.306042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.306042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.306042 (E_RNA) where: Base-Base interactions energy: -77.663 where: short stacking energy: -66.016 Base-Backbone interact. energy: 3.324 local terms energy: -128.966853 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -764.761923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.761923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.761923 (E_RNA) where: Base-Base interactions energy: -510.408 where: short stacking energy: -242.788 Base-Backbone interact. energy: -0.317 local terms energy: -254.036792 where: bonds (distance) C4'-P energy: -55.295 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -72.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -745.671495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.671495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.671495 (E_RNA) where: Base-Base interactions energy: -503.903 where: short stacking energy: -220.716 Base-Backbone interact. energy: -1.820 local terms energy: -239.948808 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -66.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -726.333901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.333901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.333901 (E_RNA) where: Base-Base interactions energy: -478.362 where: short stacking energy: -226.128 Base-Backbone interact. energy: -0.157 local terms energy: -247.814909 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -57.403 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -65.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -656.027024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.027024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.027024 (E_RNA) where: Base-Base interactions energy: -434.953 where: short stacking energy: -200.715 Base-Backbone interact. energy: -0.259 local terms energy: -220.814526 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -57.660 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: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -608.111381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.111381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.111381 (E_RNA) where: Base-Base interactions energy: -402.716 where: short stacking energy: -181.982 Base-Backbone interact. energy: -0.973 local terms energy: -204.421991 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -525.183573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.183573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.183573 (E_RNA) where: Base-Base interactions energy: -334.453 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.403 local terms energy: -190.327736 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -43.495 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: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -442.513700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.513700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.513700 (E_RNA) where: Base-Base interactions energy: -273.614 where: short stacking energy: -138.453 Base-Backbone interact. energy: 2.673 local terms energy: -171.572709 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -373.932308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.932308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.932308 (E_RNA) where: Base-Base interactions energy: -193.494 where: short stacking energy: -100.668 Base-Backbone interact. energy: -3.432 local terms energy: -177.006991 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -17.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -259.308213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.308213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.308213 (E_RNA) where: Base-Base interactions energy: -105.999 where: short stacking energy: -64.485 Base-Backbone interact. energy: -1.332 local terms energy: -151.977252 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -5.563 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: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -226.558005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.558005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.558005 (E_RNA) where: Base-Base interactions energy: -99.226 where: short stacking energy: -63.456 Base-Backbone interact. energy: -1.213 local terms energy: -126.119643 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: 4.690 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: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -760.214978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.214978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.214978 (E_RNA) where: Base-Base interactions energy: -517.979 where: short stacking energy: -233.547 Base-Backbone interact. energy: -0.658 local terms energy: -241.577869 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -71.160 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: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -734.127325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.127325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.127325 (E_RNA) where: Base-Base interactions energy: -497.283 where: short stacking energy: -215.792 Base-Backbone interact. energy: -1.984 local terms energy: -234.860132 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -56.117 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: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -730.484861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.484861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.484861 (E_RNA) where: Base-Base interactions energy: -484.679 where: short stacking energy: -223.861 Base-Backbone interact. energy: -0.186 local terms energy: -245.620030 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -64.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -658.073225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.073225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.073225 (E_RNA) where: Base-Base interactions energy: -443.650 where: short stacking energy: -184.082 Base-Backbone interact. energy: -1.330 local terms energy: -213.093063 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -596.961261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.961261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.961261 (E_RNA) where: Base-Base interactions energy: -388.613 where: short stacking energy: -177.807 Base-Backbone interact. energy: 0.990 local terms energy: -209.338402 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -54.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -557.449706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.449706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.449706 (E_RNA) where: Base-Base interactions energy: -369.912 where: short stacking energy: -165.755 Base-Backbone interact. energy: -1.042 local terms energy: -186.495621 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -428.083256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.083256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.083256 (E_RNA) where: Base-Base interactions energy: -271.098 where: short stacking energy: -129.466 Base-Backbone interact. energy: -0.828 local terms energy: -156.156471 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -20.681 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: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -331.889427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.889427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.889427 (E_RNA) where: Base-Base interactions energy: -187.789 where: short stacking energy: -94.409 Base-Backbone interact. energy: -0.050 local terms energy: -144.049539 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -7.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -215.450556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.450556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.450556 (E_RNA) where: Base-Base interactions energy: -89.785 where: short stacking energy: -70.059 Base-Backbone interact. energy: 1.762 local terms energy: -127.427586 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: 4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -237.900532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.900532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.900532 (E_RNA) where: Base-Base interactions energy: -106.582 where: short stacking energy: -65.349 Base-Backbone interact. energy: -0.790 local terms energy: -130.528921 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -5.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -750.382322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.382322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.382322 (E_RNA) where: Base-Base interactions energy: -493.180 where: short stacking energy: -222.871 Base-Backbone interact. energy: 0.002 local terms energy: -257.205129 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -55.506 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -68.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -741.404532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.404532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.404532 (E_RNA) where: Base-Base interactions energy: -501.122 where: short stacking energy: -226.701 Base-Backbone interact. energy: -0.636 local terms energy: -239.646168 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -71.007 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: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -721.693931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.693931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.693931 (E_RNA) where: Base-Base interactions energy: -478.132 where: short stacking energy: -223.883 Base-Backbone interact. energy: -0.581 local terms energy: -242.980336 where: bonds (distance) C4'-P energy: -53.751 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -61.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -669.770962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.770962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.770962 (E_RNA) where: Base-Base interactions energy: -447.614 where: short stacking energy: -194.762 Base-Backbone interact. energy: -2.568 local terms energy: -219.588677 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -57.374 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: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -553.771789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.771789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.771789 (E_RNA) where: Base-Base interactions energy: -356.662 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.458 local terms energy: -196.651913 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -35.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -576.513346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.513346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.513346 (E_RNA) where: Base-Base interactions energy: -373.138 where: short stacking energy: -173.901 Base-Backbone interact. energy: -0.616 local terms energy: -202.760118 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -48.117 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: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -460.529479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.529479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.529479 (E_RNA) where: Base-Base interactions energy: -282.357 where: short stacking energy: -116.185 Base-Backbone interact. energy: -0.651 local terms energy: -177.521573 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -363.919702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.919702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.919702 (E_RNA) where: Base-Base interactions energy: -195.248 where: short stacking energy: -102.582 Base-Backbone interact. energy: -0.403 local terms energy: -168.269194 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -12.664 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: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -213.950776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.950776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.950776 (E_RNA) where: Base-Base interactions energy: -84.867 where: short stacking energy: -70.305 Base-Backbone interact. energy: 2.438 local terms energy: -131.521540 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -2.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -231.757583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.757583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.757583 (E_RNA) where: Base-Base interactions energy: -105.849 where: short stacking energy: -55.736 Base-Backbone interact. energy: 3.569 local terms energy: -129.477844 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: 4.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -769.153934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.153934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.153934 (E_RNA) where: Base-Base interactions energy: -526.031 where: short stacking energy: -246.594 Base-Backbone interact. energy: -0.154 local terms energy: -242.968813 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -73.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -740.796007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.796007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.796007 (E_RNA) where: Base-Base interactions energy: -489.251 where: short stacking energy: -228.325 Base-Backbone interact. energy: -1.582 local terms energy: -249.963077 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -53.711 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -66.762 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: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -735.870977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.870977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.870977 (E_RNA) where: Base-Base interactions energy: -489.223 where: short stacking energy: -222.536 Base-Backbone interact. energy: -0.257 local terms energy: -246.390975 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -61.492 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: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -662.479685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.479685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.479685 (E_RNA) where: Base-Base interactions energy: -439.340 where: short stacking energy: -189.243 Base-Backbone interact. energy: -0.811 local terms energy: -222.327949 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -612.820026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.820026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.820026 (E_RNA) where: Base-Base interactions energy: -397.618 where: short stacking energy: -183.182 Base-Backbone interact. energy: 3.305 local terms energy: -218.506545 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -50.094 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: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -543.218681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.218681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.218681 (E_RNA) where: Base-Base interactions energy: -366.268 where: short stacking energy: -177.214 Base-Backbone interact. energy: -1.201 local terms energy: -175.749600 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -37.184 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: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -507.682124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.682124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.682124 (E_RNA) where: Base-Base interactions energy: -310.121 where: short stacking energy: -154.741 Base-Backbone interact. energy: -0.185 local terms energy: -197.376230 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -355.348469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.348469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.348469 (E_RNA) where: Base-Base interactions energy: -205.902 where: short stacking energy: -115.921 Base-Backbone interact. energy: -1.106 local terms energy: -148.340923 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -20.361 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: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -235.656951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.656951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.656951 (E_RNA) where: Base-Base interactions energy: -99.489 where: short stacking energy: -53.074 Base-Backbone interact. energy: -1.238 local terms energy: -134.929968 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: 5.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -212.971549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.971549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.971549 (E_RNA) where: Base-Base interactions energy: -95.734 where: short stacking energy: -66.851 Base-Backbone interact. energy: -0.618 local terms energy: -116.619767 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: 3.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -781.820475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.820475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.820475 (E_RNA) where: Base-Base interactions energy: -512.916 where: short stacking energy: -242.498 Base-Backbone interact. energy: -0.915 local terms energy: -267.989386 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -54.384 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -76.952 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: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -743.125170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.125170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.125170 (E_RNA) where: Base-Base interactions energy: -497.005 where: short stacking energy: -210.219 Base-Backbone interact. energy: -0.746 local terms energy: -245.373917 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -66.769 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: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -719.291769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.291769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.291769 (E_RNA) where: Base-Base interactions energy: -483.789 where: short stacking energy: -207.750 Base-Backbone interact. energy: -0.840 local terms energy: -234.663054 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -59.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -653.364766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.364766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.364766 (E_RNA) where: Base-Base interactions energy: -417.627 where: short stacking energy: -177.725 Base-Backbone interact. energy: -3.297 local terms energy: -232.439918 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -49.112 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: 229 Temperature: 1.100000 Total energy: -610.754630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.754630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.754630 (E_RNA) where: Base-Base interactions energy: -387.769 where: short stacking energy: -178.124 Base-Backbone interact. energy: -0.755 local terms energy: -222.230483 where: bonds (distance) C4'-P energy: -50.934 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -509.255931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.255931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.255931 (E_RNA) where: Base-Base interactions energy: -320.994 where: short stacking energy: -164.486 Base-Backbone interact. energy: 2.186 local terms energy: -190.447650 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -41.211 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: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -494.408198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.408198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.408198 (E_RNA) where: Base-Base interactions energy: -303.383 where: short stacking energy: -164.723 Base-Backbone interact. energy: -1.621 local terms energy: -189.404134 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -54.806 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: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -362.141609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.141609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.141609 (E_RNA) where: Base-Base interactions energy: -204.070 where: short stacking energy: -110.442 Base-Backbone interact. energy: -1.405 local terms energy: -156.667285 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -16.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -214.339994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.339994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.339994 (E_RNA) where: Base-Base interactions energy: -81.437 where: short stacking energy: -77.643 Base-Backbone interact. energy: 1.217 local terms energy: -134.120241 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -23.647 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: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -189.765454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.765454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.765454 (E_RNA) where: Base-Base interactions energy: -63.038 where: short stacking energy: -59.894 Base-Backbone interact. energy: 0.421 local terms energy: -127.147929 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: 1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -756.250155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.250155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.250155 (E_RNA) where: Base-Base interactions energy: -505.395 where: short stacking energy: -228.131 Base-Backbone interact. energy: -0.562 local terms energy: -250.292245 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -73.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -722.102994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.102994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.102994 (E_RNA) where: Base-Base interactions energy: -487.033 where: short stacking energy: -209.496 Base-Backbone interact. energy: 1.843 local terms energy: -236.912631 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -55.439 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -61.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -729.530343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.530343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.530343 (E_RNA) where: Base-Base interactions energy: -485.078 where: short stacking energy: -232.498 Base-Backbone interact. energy: -0.877 local terms energy: -243.575442 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -67.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -649.812254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.812254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.812254 (E_RNA) where: Base-Base interactions energy: -438.571 where: short stacking energy: -200.738 Base-Backbone interact. energy: -0.642 local terms energy: -210.598523 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -56.346 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: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -629.141808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.141808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.141808 (E_RNA) where: Base-Base interactions energy: -409.742 where: short stacking energy: -196.496 Base-Backbone interact. energy: 1.008 local terms energy: -220.407654 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -511.199129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.199129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.199129 (E_RNA) where: Base-Base interactions energy: -335.411 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.310 local terms energy: -175.477761 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -42.963 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: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -499.188618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.188618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.188618 (E_RNA) where: Base-Base interactions energy: -310.820 where: short stacking energy: -157.289 Base-Backbone interact. energy: -1.204 local terms energy: -187.164455 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -387.047547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.047547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.047547 (E_RNA) where: Base-Base interactions energy: -232.927 where: short stacking energy: -124.006 Base-Backbone interact. energy: 1.213 local terms energy: -155.332900 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -14.622 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: 230 Temperature: 1.300000 Total energy: -240.039556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.039556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.039556 (E_RNA) where: Base-Base interactions energy: -114.034 where: short stacking energy: -69.547 Base-Backbone interact. energy: -0.725 local terms energy: -125.281187 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: 2.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -189.042416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.042416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.042416 (E_RNA) where: Base-Base interactions energy: -73.495 where: short stacking energy: -55.548 Base-Backbone interact. energy: -1.972 local terms energy: -113.575619 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -12.129 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: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -764.914017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.914017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.914017 (E_RNA) where: Base-Base interactions energy: -516.672 where: short stacking energy: -246.848 Base-Backbone interact. energy: 0.713 local terms energy: -248.955401 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -71.373 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: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -745.254074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.254074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.254074 (E_RNA) where: Base-Base interactions energy: -508.505 where: short stacking energy: -238.047 Base-Backbone interact. energy: 0.269 local terms energy: -237.017565 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -68.510 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: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -729.530539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.530539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.530539 (E_RNA) where: Base-Base interactions energy: -496.414 where: short stacking energy: -223.491 Base-Backbone interact. energy: -1.501 local terms energy: -231.616101 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -64.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -681.194804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.194804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.194804 (E_RNA) where: Base-Base interactions energy: -471.634 where: short stacking energy: -216.068 Base-Backbone interact. energy: -1.237 local terms energy: -208.323258 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -56.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -602.511750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.511750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.511750 (E_RNA) where: Base-Base interactions energy: -383.140 where: short stacking energy: -181.932 Base-Backbone interact. energy: -0.348 local terms energy: -219.023330 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -524.269820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.269820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.269820 (E_RNA) where: Base-Base interactions energy: -333.812 where: short stacking energy: -173.031 Base-Backbone interact. energy: 0.692 local terms energy: -191.149416 where: bonds (distance) C4'-P energy: -36.531 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -503.462296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.462296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.462296 (E_RNA) where: Base-Base interactions energy: -313.035 where: short stacking energy: -153.163 Base-Backbone interact. energy: -0.919 local terms energy: -189.507803 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -374.352892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.352892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.352892 (E_RNA) where: Base-Base interactions energy: -193.991 where: short stacking energy: -118.883 Base-Backbone interact. energy: -0.274 local terms energy: -180.087683 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -240.636896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.636896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.636896 (E_RNA) where: Base-Base interactions energy: -108.844 where: short stacking energy: -67.824 Base-Backbone interact. energy: 2.955 local terms energy: -134.747812 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: 2.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -206.493705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.493705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.493705 (E_RNA) where: Base-Base interactions energy: -80.923 where: short stacking energy: -61.197 Base-Backbone interact. energy: 1.798 local terms energy: -127.369150 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: 4.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -754.663224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.663224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.663224 (E_RNA) where: Base-Base interactions energy: -505.226 where: short stacking energy: -214.378 Base-Backbone interact. energy: -2.295 local terms energy: -247.142302 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -53.980 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -62.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -741.885572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.885572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.885572 (E_RNA) where: Base-Base interactions energy: -495.721 where: short stacking energy: -222.220 Base-Backbone interact. energy: -1.593 local terms energy: -244.571281 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -70.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -705.950279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.950279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.950279 (E_RNA) where: Base-Base interactions energy: -468.258 where: short stacking energy: -215.316 Base-Backbone interact. energy: -1.806 local terms energy: -235.886996 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -65.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -669.859897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.859897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.859897 (E_RNA) where: Base-Base interactions energy: -456.775 where: short stacking energy: -195.426 Base-Backbone interact. energy: 3.057 local terms energy: -216.141736 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -60.142 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: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -619.738604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.738604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.738604 (E_RNA) where: Base-Base interactions energy: -423.655 where: short stacking energy: -197.329 Base-Backbone interact. energy: -0.461 local terms energy: -195.622740 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -48.279 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: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -502.607718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.607718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.607718 (E_RNA) where: Base-Base interactions energy: -324.124 where: short stacking energy: -156.247 Base-Backbone interact. energy: 0.255 local terms energy: -178.738637 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -475.676916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.676916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.676916 (E_RNA) where: Base-Base interactions energy: -290.989 where: short stacking energy: -139.642 Base-Backbone interact. energy: -0.371 local terms energy: -184.316577 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -359.090324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.090324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.090324 (E_RNA) where: Base-Base interactions energy: -193.833 where: short stacking energy: -118.636 Base-Backbone interact. energy: 1.385 local terms energy: -166.641972 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -26.933 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: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -223.236004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.236004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.236004 (E_RNA) where: Base-Base interactions energy: -74.800 where: short stacking energy: -70.182 Base-Backbone interact. energy: -0.002 local terms energy: -148.433812 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -0.037 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: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -210.363903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.363903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.363903 (E_RNA) where: Base-Base interactions energy: -85.384 where: short stacking energy: -51.772 Base-Backbone interact. energy: 0.176 local terms energy: -125.155976 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: 9.435 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: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -770.728875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.728875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.728875 (E_RNA) where: Base-Base interactions energy: -514.339 where: short stacking energy: -246.065 Base-Backbone interact. energy: -0.802 local terms energy: -255.588070 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -55.630 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -71.685 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: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -716.546947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.546947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.546947 (E_RNA) where: Base-Base interactions energy: -499.436 where: short stacking energy: -217.688 Base-Backbone interact. energy: -0.960 local terms energy: -216.151693 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -54.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -722.034951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.034951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.034951 (E_RNA) where: Base-Base interactions energy: -494.333 where: short stacking energy: -218.453 Base-Backbone interact. energy: -0.548 local terms energy: -227.154045 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -65.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -637.275547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.275547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.275547 (E_RNA) where: Base-Base interactions energy: -410.988 where: short stacking energy: -182.521 Base-Backbone interact. energy: -1.786 local terms energy: -224.502011 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -55.345 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: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -603.365975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.365975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.365975 (E_RNA) where: Base-Base interactions energy: -403.282 where: short stacking energy: -175.635 Base-Backbone interact. energy: 0.500 local terms energy: -200.584010 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -491.950679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.950679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.950679 (E_RNA) where: Base-Base interactions energy: -290.599 where: short stacking energy: -157.329 Base-Backbone interact. energy: 0.224 local terms energy: -201.575956 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -471.762622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.762622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.762622 (E_RNA) where: Base-Base interactions energy: -293.287 where: short stacking energy: -117.715 Base-Backbone interact. energy: -0.452 local terms energy: -178.023688 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -365.680455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.680455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.680455 (E_RNA) where: Base-Base interactions energy: -210.879 where: short stacking energy: -114.977 Base-Backbone interact. energy: -1.022 local terms energy: -153.779426 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -26.675 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: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -251.822595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.822595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.822595 (E_RNA) where: Base-Base interactions energy: -116.341 where: short stacking energy: -69.663 Base-Backbone interact. energy: 0.385 local terms energy: -135.866543 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -38.432 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: 3.748 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: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -250.263477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.263477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.263477 (E_RNA) where: Base-Base interactions energy: -132.399 where: short stacking energy: -67.129 Base-Backbone interact. energy: 2.623 local terms energy: -120.487018 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -3.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -760.477410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.477410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.477410 (E_RNA) where: Base-Base interactions energy: -523.888 where: short stacking energy: -215.038 Base-Backbone interact. energy: -0.921 local terms energy: -235.668648 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -52.350 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -60.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -758.560438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.560438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.560438 (E_RNA) where: Base-Base interactions energy: -512.941 where: short stacking energy: -235.667 Base-Backbone interact. energy: -0.116 local terms energy: -245.503546 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -67.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -718.577495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.577495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.577495 (E_RNA) where: Base-Base interactions energy: -494.575 where: short stacking energy: -221.637 Base-Backbone interact. energy: -1.052 local terms energy: -222.950448 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -64.930 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: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -657.804076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.804076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.804076 (E_RNA) where: Base-Base interactions energy: -446.545 where: short stacking energy: -196.384 Base-Backbone interact. energy: -0.691 local terms energy: -210.568505 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -53.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -630.492220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.492220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.492220 (E_RNA) where: Base-Base interactions energy: -404.740 where: short stacking energy: -190.669 Base-Backbone interact. energy: -1.345 local terms energy: -224.407732 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -48.366 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: 234 Temperature: 1.150000 Total energy: -495.067581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.067581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.067581 (E_RNA) where: Base-Base interactions energy: -292.699 where: short stacking energy: -150.024 Base-Backbone interact. energy: -0.343 local terms energy: -202.025178 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -473.416198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.416198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.416198 (E_RNA) where: Base-Base interactions energy: -293.860 where: short stacking energy: -141.049 Base-Backbone interact. energy: -0.280 local terms energy: -179.276161 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -35.045 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: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -367.309073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.309073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.309073 (E_RNA) where: Base-Base interactions energy: -187.513 where: short stacking energy: -106.723 Base-Backbone interact. energy: -1.713 local terms energy: -178.082655 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -18.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -330.152991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.152991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.152991 (E_RNA) where: Base-Base interactions energy: -169.564 where: short stacking energy: -89.240 Base-Backbone interact. energy: -1.197 local terms energy: -159.392206 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -11.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -263.108535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.108535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.108535 (E_RNA) where: Base-Base interactions energy: -120.454 where: short stacking energy: -91.539 Base-Backbone interact. energy: -0.361 local terms energy: -142.294039 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -5.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -763.886838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.886838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.886838 (E_RNA) where: Base-Base interactions energy: -530.368 where: short stacking energy: -229.980 Base-Backbone interact. energy: 1.189 local terms energy: -234.707214 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -59.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -756.703344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.703344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.703344 (E_RNA) where: Base-Base interactions energy: -497.038 where: short stacking energy: -235.167 Base-Backbone interact. energy: -1.132 local terms energy: -258.532718 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -51.451 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -65.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -702.415304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.415304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.415304 (E_RNA) where: Base-Base interactions energy: -471.185 where: short stacking energy: -205.887 Base-Backbone interact. energy: 0.414 local terms energy: -231.644158 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -62.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -653.582707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.582707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.582707 (E_RNA) where: Base-Base interactions energy: -429.060 where: short stacking energy: -186.427 Base-Backbone interact. energy: 1.179 local terms energy: -225.701341 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -607.241432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.241432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.241432 (E_RNA) where: Base-Base interactions energy: -404.949 where: short stacking energy: -191.659 Base-Backbone interact. energy: -0.785 local terms energy: -201.507373 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -473.831433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.831433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.831433 (E_RNA) where: Base-Base interactions energy: -292.548 where: short stacking energy: -152.086 Base-Backbone interact. energy: 2.065 local terms energy: -183.347642 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -32.037 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: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -486.108071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.108071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.108071 (E_RNA) where: Base-Base interactions energy: -311.513 where: short stacking energy: -134.599 Base-Backbone interact. energy: -0.013 local terms energy: -174.581487 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -413.585934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.585934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.585934 (E_RNA) where: Base-Base interactions energy: -255.695 where: short stacking energy: -132.398 Base-Backbone interact. energy: -1.226 local terms energy: -156.664855 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -391.428771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.428771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.428771 (E_RNA) where: Base-Base interactions energy: -232.052 where: short stacking energy: -120.375 Base-Backbone interact. energy: 2.061 local terms energy: -161.438344 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -26.000 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: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -255.599711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.599711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.599711 (E_RNA) where: Base-Base interactions energy: -139.268 where: short stacking energy: -57.423 Base-Backbone interact. energy: -0.607 local terms energy: -115.724474 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: 10.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -758.709102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.709102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.709102 (E_RNA) where: Base-Base interactions energy: -509.926 where: short stacking energy: -219.520 Base-Backbone interact. energy: -0.134 local terms energy: -248.649426 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -65.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -742.201188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.201188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.201188 (E_RNA) where: Base-Base interactions energy: -502.902 where: short stacking energy: -230.970 Base-Backbone interact. energy: -2.088 local terms energy: -237.210544 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -65.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -683.121087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.121087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.121087 (E_RNA) where: Base-Base interactions energy: -461.523 where: short stacking energy: -195.705 Base-Backbone interact. energy: -0.940 local terms energy: -220.658250 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -53.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -687.914061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.914061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.914061 (E_RNA) where: Base-Base interactions energy: -462.583 where: short stacking energy: -194.700 Base-Backbone interact. energy: -0.499 local terms energy: -224.832653 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -61.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -598.990924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.990924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.990924 (E_RNA) where: Base-Base interactions energy: -402.607 where: short stacking energy: -183.137 Base-Backbone interact. energy: -1.586 local terms energy: -194.797744 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -34.363 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: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -489.509832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.509832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.509832 (E_RNA) where: Base-Base interactions energy: -303.837 where: short stacking energy: -154.600 Base-Backbone interact. energy: -2.029 local terms energy: -183.644275 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -504.206495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.206495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.206495 (E_RNA) where: Base-Base interactions energy: -309.295 where: short stacking energy: -151.588 Base-Backbone interact. energy: -0.474 local terms energy: -194.436596 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -35.675 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: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -419.740122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.740122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.740122 (E_RNA) where: Base-Base interactions energy: -272.348 where: short stacking energy: -130.790 Base-Backbone interact. energy: -1.347 local terms energy: -146.045831 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -408.325101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.325101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.325101 (E_RNA) where: Base-Base interactions energy: -252.152 where: short stacking energy: -121.767 Base-Backbone interact. energy: -0.253 local terms energy: -155.920275 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -268.055005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.055005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.055005 (E_RNA) where: Base-Base interactions energy: -132.425 where: short stacking energy: -85.538 Base-Backbone interact. energy: -0.498 local terms energy: -135.132176 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -24.198 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: 237 Temperature: 0.900000 Total energy: -761.305730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.305730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.305730 (E_RNA) where: Base-Base interactions energy: -520.547 where: short stacking energy: -231.471 Base-Backbone interact. energy: -1.956 local terms energy: -238.802511 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -65.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -749.744618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.744618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.744618 (E_RNA) where: Base-Base interactions energy: -496.727 where: short stacking energy: -228.275 Base-Backbone interact. energy: -1.361 local terms energy: -251.656490 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -69.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -688.099194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.099194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.099194 (E_RNA) where: Base-Base interactions energy: -468.360 where: short stacking energy: -208.723 Base-Backbone interact. energy: -1.943 local terms energy: -217.796442 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -57.574 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: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -690.426429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.426429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.426429 (E_RNA) where: Base-Base interactions energy: -460.738 where: short stacking energy: -219.053 Base-Backbone interact. energy: -0.827 local terms energy: -228.861905 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -66.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -597.995508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.995508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.995508 (E_RNA) where: Base-Base interactions energy: -399.953 where: short stacking energy: -195.354 Base-Backbone interact. energy: -0.567 local terms energy: -197.475421 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -474.985381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.985381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.985381 (E_RNA) where: Base-Base interactions energy: -283.671 where: short stacking energy: -130.833 Base-Backbone interact. energy: -1.449 local terms energy: -189.865576 where: bonds (distance) C4'-P energy: -48.530 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -30.736 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: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -509.987544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.987544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.987544 (E_RNA) where: Base-Base interactions energy: -316.110 where: short stacking energy: -142.958 Base-Backbone interact. energy: -0.791 local terms energy: -193.085842 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -39.703 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: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -419.913879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.913879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.913879 (E_RNA) where: Base-Base interactions energy: -261.117 where: short stacking energy: -131.124 Base-Backbone interact. energy: -0.350 local terms energy: -158.446861 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -344.361747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.361747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.361747 (E_RNA) where: Base-Base interactions energy: -188.304 where: short stacking energy: -92.270 Base-Backbone interact. energy: 6.370 local terms energy: -162.427590 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -15.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -312.668066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.668066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.668066 (E_RNA) where: Base-Base interactions energy: -161.916 where: short stacking energy: -89.305 Base-Backbone interact. energy: -2.199 local terms energy: -148.553801 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -24.185 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: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -773.009651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.009651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.009651 (E_RNA) where: Base-Base interactions energy: -533.740 where: short stacking energy: -233.507 Base-Backbone interact. energy: -0.434 local terms energy: -238.835942 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -50.481 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -63.396 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: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -747.857579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.857579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.857579 (E_RNA) where: Base-Base interactions energy: -497.841 where: short stacking energy: -229.605 Base-Backbone interact. energy: -2.076 local terms energy: -247.940628 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -68.732 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: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -713.850169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.850169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.850169 (E_RNA) where: Base-Base interactions energy: -463.016 where: short stacking energy: -205.866 Base-Backbone interact. energy: -0.414 local terms energy: -250.421026 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -52.345 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -63.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -659.878667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.878667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.878667 (E_RNA) where: Base-Base interactions energy: -444.266 where: short stacking energy: -204.941 Base-Backbone interact. energy: -0.951 local terms energy: -214.661891 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -56.566 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: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -619.077123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.077123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.077123 (E_RNA) where: Base-Base interactions energy: -404.550 where: short stacking energy: -188.576 Base-Backbone interact. energy: -1.212 local terms energy: -213.314805 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -49.009 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: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -465.145698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.145698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.145698 (E_RNA) where: Base-Base interactions energy: -280.880 where: short stacking energy: -139.163 Base-Backbone interact. energy: 0.858 local terms energy: -185.123852 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -27.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -480.028083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.028083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.028083 (E_RNA) where: Base-Base interactions energy: -292.003 where: short stacking energy: -137.651 Base-Backbone interact. energy: -1.208 local terms energy: -186.816791 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -31.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -469.779680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.779680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.779680 (E_RNA) where: Base-Base interactions energy: -308.459 where: short stacking energy: -130.741 Base-Backbone interact. energy: -0.472 local terms energy: -160.848858 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -335.152970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.152970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.152970 (E_RNA) where: Base-Base interactions energy: -187.824 where: short stacking energy: -92.998 Base-Backbone interact. energy: -0.989 local terms energy: -146.339970 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -5.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -301.383223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.383223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.383223 (E_RNA) where: Base-Base interactions energy: -177.226 where: short stacking energy: -90.864 Base-Backbone interact. energy: -0.919 local terms energy: -123.237825 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -765.761937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.761937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.761937 (E_RNA) where: Base-Base interactions energy: -526.493 where: short stacking energy: -233.021 Base-Backbone interact. energy: -0.757 local terms energy: -238.511205 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -67.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -735.317308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.317308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.317308 (E_RNA) where: Base-Base interactions energy: -481.750 where: short stacking energy: -205.966 Base-Backbone interact. energy: -0.039 local terms energy: -253.528621 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -70.639 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: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -734.976900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.976900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.976900 (E_RNA) where: Base-Base interactions energy: -493.062 where: short stacking energy: -220.876 Base-Backbone interact. energy: -0.660 local terms energy: -241.254908 where: bonds (distance) C4'-P energy: -52.288 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -47.196 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -65.363 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: 239 Temperature: 1.050000 Total energy: -682.866189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.866189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.866189 (E_RNA) where: Base-Base interactions energy: -460.642 where: short stacking energy: -198.810 Base-Backbone interact. energy: -0.237 local terms energy: -221.987575 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -56.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -624.928077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.928077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.928077 (E_RNA) where: Base-Base interactions energy: -440.413 where: short stacking energy: -192.763 Base-Backbone interact. energy: -0.772 local terms energy: -183.742969 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -540.042331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.042331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.042331 (E_RNA) where: Base-Base interactions energy: -346.678 where: short stacking energy: -173.190 Base-Backbone interact. energy: -0.375 local terms energy: -192.989270 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -438.380407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.380407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.380407 (E_RNA) where: Base-Base interactions energy: -271.674 where: short stacking energy: -129.888 Base-Backbone interact. energy: -0.940 local terms energy: -165.766548 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -20.984 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: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -488.702709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.702709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.702709 (E_RNA) where: Base-Base interactions energy: -301.917 where: short stacking energy: -149.007 Base-Backbone interact. energy: -0.475 local terms energy: -186.310846 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -29.428 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: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -306.459872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.459872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.459872 (E_RNA) where: Base-Base interactions energy: -178.544 where: short stacking energy: -93.041 Base-Backbone interact. energy: -1.120 local terms energy: -126.795593 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -17.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -315.081145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.081145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.081145 (E_RNA) where: Base-Base interactions energy: -162.213 where: short stacking energy: -80.276 Base-Backbone interact. energy: -1.288 local terms energy: -151.579608 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -7.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -793.843560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.843560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.843560 (E_RNA) where: Base-Base interactions energy: -543.050 where: short stacking energy: -234.885 Base-Backbone interact. energy: -2.177 local terms energy: -248.616749 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -70.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -753.707805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.707805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.707805 (E_RNA) where: Base-Base interactions energy: -506.042 where: short stacking energy: -230.187 Base-Backbone interact. energy: -0.658 local terms energy: -247.007566 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -71.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -738.071452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.071452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.071452 (E_RNA) where: Base-Base interactions energy: -496.261 where: short stacking energy: -215.771 Base-Backbone interact. energy: -2.351 local terms energy: -239.459039 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -68.573 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: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -655.464418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.464418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.464418 (E_RNA) where: Base-Base interactions energy: -446.997 where: short stacking energy: -192.356 Base-Backbone interact. energy: -1.979 local terms energy: -206.488054 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -50.360 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: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -637.414794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.414794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.414794 (E_RNA) where: Base-Base interactions energy: -407.951 where: short stacking energy: -193.182 Base-Backbone interact. energy: -0.988 local terms energy: -228.476081 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -56.436 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: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -536.033555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.033555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.033555 (E_RNA) where: Base-Base interactions energy: -336.737 where: short stacking energy: -176.316 Base-Backbone interact. energy: 0.493 local terms energy: -199.789548 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -493.730259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.730259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.730259 (E_RNA) where: Base-Base interactions energy: -308.606 where: short stacking energy: -149.302 Base-Backbone interact. energy: 0.197 local terms energy: -185.321197 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -444.435905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.435905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.435905 (E_RNA) where: Base-Base interactions energy: -267.353 where: short stacking energy: -145.410 Base-Backbone interact. energy: -1.239 local terms energy: -175.843758 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -23.412 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: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -336.560890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.560890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.560890 (E_RNA) where: Base-Base interactions energy: -177.381 where: short stacking energy: -84.087 Base-Backbone interact. energy: -1.622 local terms energy: -157.557960 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -12.912 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: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -306.828428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.828428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.828428 (E_RNA) where: Base-Base interactions energy: -177.154 where: short stacking energy: -93.266 Base-Backbone interact. energy: 5.050 local terms energy: -134.724950 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -6.825 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: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -769.188622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.188622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.188622 (E_RNA) where: Base-Base interactions energy: -522.475 where: short stacking energy: -227.765 Base-Backbone interact. energy: -1.816 local terms energy: -244.897658 where: bonds (distance) C4'-P energy: -49.563 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -62.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -740.624603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.624603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.624603 (E_RNA) where: Base-Base interactions energy: -505.502 where: short stacking energy: -232.265 Base-Backbone interact. energy: -0.213 local terms energy: -234.909079 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -65.046 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: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -707.544076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.544076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.544076 (E_RNA) where: Base-Base interactions energy: -486.759 where: short stacking energy: -217.016 Base-Backbone interact. energy: -1.734 local terms energy: -219.051559 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -63.624 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: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -647.491333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.491333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.491333 (E_RNA) where: Base-Base interactions energy: -423.534 where: short stacking energy: -205.880 Base-Backbone interact. energy: 0.118 local terms energy: -224.076093 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -635.442705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.442705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.442705 (E_RNA) where: Base-Base interactions energy: -442.849 where: short stacking energy: -189.919 Base-Backbone interact. energy: -0.918 local terms energy: -191.675239 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -51.356 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: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -498.269863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.269863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.269863 (E_RNA) where: Base-Base interactions energy: -305.003 where: short stacking energy: -144.243 Base-Backbone interact. energy: -1.048 local terms energy: -192.219261 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -516.209383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.209383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.209383 (E_RNA) where: Base-Base interactions energy: -335.277 where: short stacking energy: -139.444 Base-Backbone interact. energy: -3.264 local terms energy: -177.668243 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -454.176517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.176517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.176517 (E_RNA) where: Base-Base interactions energy: -272.450 where: short stacking energy: -132.511 Base-Backbone interact. energy: 0.233 local terms energy: -181.959592 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -28.771 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: 241 Temperature: 1.300000 Total energy: -339.965252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.965252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.965252 (E_RNA) where: Base-Base interactions energy: -180.035 where: short stacking energy: -96.286 Base-Backbone interact. energy: 1.237 local terms energy: -161.166677 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -10.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -291.843823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.843823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.843823 (E_RNA) where: Base-Base interactions energy: -162.393 where: short stacking energy: -82.587 Base-Backbone interact. energy: 0.428 local terms energy: -129.878700 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -15.608 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: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -764.481145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.481145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.481145 (E_RNA) where: Base-Base interactions energy: -526.242 where: short stacking energy: -230.550 Base-Backbone interact. energy: 1.154 local terms energy: -239.393276 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -55.518 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -59.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -711.485264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.485264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.485264 (E_RNA) where: Base-Base interactions energy: -477.880 where: short stacking energy: -209.840 Base-Backbone interact. energy: 0.032 local terms energy: -233.637212 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -61.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -737.563904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.563904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.563904 (E_RNA) where: Base-Base interactions energy: -488.493 where: short stacking energy: -224.032 Base-Backbone interact. energy: -0.652 local terms energy: -248.419345 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -40.768 tors. eta vs tors. theta energy: -66.132 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: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -629.679132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.679132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.679132 (E_RNA) where: Base-Base interactions energy: -404.177 where: short stacking energy: -186.132 Base-Backbone interact. energy: 0.182 local terms energy: -225.683693 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -642.266458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.266458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.266458 (E_RNA) where: Base-Base interactions energy: -439.466 where: short stacking energy: -179.847 Base-Backbone interact. energy: -1.766 local terms energy: -201.034517 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -505.380301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.380301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.380301 (E_RNA) where: Base-Base interactions energy: -304.758 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.161 local terms energy: -200.461145 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -483.446844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.446844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.446844 (E_RNA) where: Base-Base interactions energy: -323.201 where: short stacking energy: -146.269 Base-Backbone interact. energy: 0.972 local terms energy: -161.217485 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -22.483 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: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -469.061845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.061845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.061845 (E_RNA) where: Base-Base interactions energy: -290.465 where: short stacking energy: -145.779 Base-Backbone interact. energy: -1.559 local terms energy: -177.038457 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -355.761357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.761357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.761357 (E_RNA) where: Base-Base interactions energy: -196.691 where: short stacking energy: -108.518 Base-Backbone interact. energy: -1.240 local terms energy: -157.830574 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -25.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -258.985595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.985595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.985595 (E_RNA) where: Base-Base interactions energy: -132.096 where: short stacking energy: -63.440 Base-Backbone interact. energy: -1.550 local terms energy: -125.339860 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: 2.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -762.725584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.725584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.725584 (E_RNA) where: Base-Base interactions energy: -534.999 where: short stacking energy: -234.836 Base-Backbone interact. energy: 0.323 local terms energy: -228.049477 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -56.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -744.136660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.136660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.136660 (E_RNA) where: Base-Base interactions energy: -497.088 where: short stacking energy: -213.742 Base-Backbone interact. energy: -0.118 local terms energy: -246.930954 where: bonds (distance) C4'-P energy: -49.627 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -66.238 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: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -703.936179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.936179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.936179 (E_RNA) where: Base-Base interactions energy: -480.546 where: short stacking energy: -222.388 Base-Backbone interact. energy: -0.663 local terms energy: -222.727311 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -65.851 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: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -666.418034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.418034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.418034 (E_RNA) where: Base-Base interactions energy: -462.767 where: short stacking energy: -209.741 Base-Backbone interact. energy: 1.281 local terms energy: -204.932288 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -58.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -616.934910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.934910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.934910 (E_RNA) where: Base-Base interactions energy: -410.024 where: short stacking energy: -191.641 Base-Backbone interact. energy: -0.191 local terms energy: -206.719741 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -51.452 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: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -492.685086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.685086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.685086 (E_RNA) where: Base-Base interactions energy: -303.791 where: short stacking energy: -154.588 Base-Backbone interact. energy: -0.735 local terms energy: -188.159087 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -512.448802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.448802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.448802 (E_RNA) where: Base-Base interactions energy: -338.425 where: short stacking energy: -160.093 Base-Backbone interact. energy: -1.892 local terms energy: -172.132518 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -35.051 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: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -444.679973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.679973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.679973 (E_RNA) where: Base-Base interactions energy: -268.822 where: short stacking energy: -132.502 Base-Backbone interact. energy: 0.427 local terms energy: -176.284614 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -23.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -331.065368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.065368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.065368 (E_RNA) where: Base-Base interactions energy: -184.628 where: short stacking energy: -99.432 Base-Backbone interact. energy: 0.268 local terms energy: -146.705051 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -10.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -224.315654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.315654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.315654 (E_RNA) where: Base-Base interactions energy: -105.973 where: short stacking energy: -75.009 Base-Backbone interact. energy: 2.759 local terms energy: -121.101968 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: 7.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -759.911324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.911324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.911324 (E_RNA) where: Base-Base interactions energy: -519.136 where: short stacking energy: -234.310 Base-Backbone interact. energy: -2.110 local terms energy: -238.665237 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -61.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -755.937144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.937144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.937144 (E_RNA) where: Base-Base interactions energy: -507.248 where: short stacking energy: -240.470 Base-Backbone interact. energy: -1.129 local terms energy: -247.559815 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -67.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -726.037491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.037491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.037491 (E_RNA) where: Base-Base interactions energy: -499.556 where: short stacking energy: -227.400 Base-Backbone interact. energy: -0.452 local terms energy: -226.029442 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -62.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -665.674775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.674775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.674775 (E_RNA) where: Base-Base interactions energy: -450.331 where: short stacking energy: -201.521 Base-Backbone interact. energy: -0.632 local terms energy: -214.711713 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -62.170 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: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -629.654323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.654323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.654323 (E_RNA) where: Base-Base interactions energy: -419.271 where: short stacking energy: -185.191 Base-Backbone interact. energy: 0.005 local terms energy: -210.388775 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -531.734195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.734195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.734195 (E_RNA) where: Base-Base interactions energy: -329.400 where: short stacking energy: -150.642 Base-Backbone interact. energy: -0.698 local terms energy: -201.636336 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -488.267455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.267455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.267455 (E_RNA) where: Base-Base interactions energy: -313.387 where: short stacking energy: -146.696 Base-Backbone interact. energy: -0.563 local terms energy: -174.317709 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -482.539038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.539038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.539038 (E_RNA) where: Base-Base interactions energy: -306.545 where: short stacking energy: -145.311 Base-Backbone interact. energy: -0.022 local terms energy: -175.971910 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -31.380 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: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -364.587520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.587520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.587520 (E_RNA) where: Base-Base interactions energy: -203.459 where: short stacking energy: -106.446 Base-Backbone interact. energy: -0.557 local terms energy: -160.571907 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -9.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -222.148116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.148116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.148116 (E_RNA) where: Base-Base interactions energy: -85.000 where: short stacking energy: -69.525 Base-Backbone interact. energy: -2.236 local terms energy: -134.911965 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -20.190 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: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -780.811172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.811172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.811172 (E_RNA) where: Base-Base interactions energy: -537.632 where: short stacking energy: -237.835 Base-Backbone interact. energy: -0.747 local terms energy: -242.431902 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -65.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -750.639365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.639365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.639365 (E_RNA) where: Base-Base interactions energy: -519.797 where: short stacking energy: -229.295 Base-Backbone interact. energy: -1.038 local terms energy: -229.804346 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -67.240 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: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -724.635092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.635092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.635092 (E_RNA) where: Base-Base interactions energy: -494.598 where: short stacking energy: -225.189 Base-Backbone interact. energy: -2.158 local terms energy: -227.878555 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -60.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -654.917844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.917844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.917844 (E_RNA) where: Base-Base interactions energy: -436.573 where: short stacking energy: -180.401 Base-Backbone interact. energy: -1.287 local terms energy: -217.057639 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -57.546 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: 245 Temperature: 1.100000 Total energy: -596.183570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.183570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.183570 (E_RNA) where: Base-Base interactions energy: -389.306 where: short stacking energy: -178.423 Base-Backbone interact. energy: 0.785 local terms energy: -207.662715 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -42.129 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: 245 Temperature: 1.150000 Total energy: -529.603549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.603549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.603549 (E_RNA) where: Base-Base interactions energy: -331.386 where: short stacking energy: -154.936 Base-Backbone interact. energy: 1.594 local terms energy: -199.810847 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -34.183 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: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -509.625113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.625113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.625113 (E_RNA) where: Base-Base interactions energy: -317.616 where: short stacking energy: -151.590 Base-Backbone interact. energy: -0.622 local terms energy: -191.386721 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -45.727 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: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -448.949979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.949979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.949979 (E_RNA) where: Base-Base interactions energy: -293.276 where: short stacking energy: -128.461 Base-Backbone interact. energy: 2.453 local terms energy: -158.126786 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -27.583 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: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -336.992732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.992732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.992732 (E_RNA) where: Base-Base interactions energy: -199.163 where: short stacking energy: -75.994 Base-Backbone interact. energy: -0.544 local terms energy: -137.286075 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -15.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -205.136738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.136738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.136738 (E_RNA) where: Base-Base interactions energy: -68.386 where: short stacking energy: -66.429 Base-Backbone interact. energy: -0.453 local terms energy: -136.297725 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: 2.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -762.425302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.425302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.425302 (E_RNA) where: Base-Base interactions energy: -524.814 where: short stacking energy: -229.462 Base-Backbone interact. energy: -0.816 local terms energy: -236.795416 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -54.892 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -67.727 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: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -747.899357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.899357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.899357 (E_RNA) where: Base-Base interactions energy: -505.400 where: short stacking energy: -223.313 Base-Backbone interact. energy: -1.285 local terms energy: -241.214432 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -70.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -731.960440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.960440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.960440 (E_RNA) where: Base-Base interactions energy: -491.259 where: short stacking energy: -224.958 Base-Backbone interact. energy: -2.305 local terms energy: -238.396327 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -61.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -640.535596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.535596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.535596 (E_RNA) where: Base-Base interactions energy: -426.027 where: short stacking energy: -186.867 Base-Backbone interact. energy: -1.347 local terms energy: -213.162055 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -55.615 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: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -616.483072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.483072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.483072 (E_RNA) where: Base-Base interactions energy: -406.638 where: short stacking energy: -189.581 Base-Backbone interact. energy: -0.786 local terms energy: -209.059073 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -552.611897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.611897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.611897 (E_RNA) where: Base-Base interactions energy: -355.330 where: short stacking energy: -161.460 Base-Backbone interact. energy: 0.497 local terms energy: -197.778822 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -525.891153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.891153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.891153 (E_RNA) where: Base-Base interactions energy: -336.588 where: short stacking energy: -155.675 Base-Backbone interact. energy: -2.667 local terms energy: -186.635866 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -442.430715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.430715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.430715 (E_RNA) where: Base-Base interactions energy: -285.842 where: short stacking energy: -134.667 Base-Backbone interact. energy: -0.635 local terms energy: -155.953741 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -32.045 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: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -263.197130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.197130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.197130 (E_RNA) where: Base-Base interactions energy: -93.755 where: short stacking energy: -77.081 Base-Backbone interact. energy: -0.631 local terms energy: -168.810787 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -21.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -329.007593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.007593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.007593 (E_RNA) where: Base-Base interactions energy: -186.318 where: short stacking energy: -100.798 Base-Backbone interact. energy: 0.683 local terms energy: -143.371835 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -14.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -766.484155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.484155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.484155 (E_RNA) where: Base-Base interactions energy: -530.100 where: short stacking energy: -231.197 Base-Backbone interact. energy: -0.476 local terms energy: -235.908300 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -61.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -741.118829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.118829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.118829 (E_RNA) where: Base-Base interactions energy: -512.182 where: short stacking energy: -222.989 Base-Backbone interact. energy: -2.334 local terms energy: -226.602450 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -61.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -728.259394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.259394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.259394 (E_RNA) where: Base-Base interactions energy: -490.989 where: short stacking energy: -214.160 Base-Backbone interact. energy: -0.257 local terms energy: -237.014072 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -51.912 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -66.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -665.208401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.208401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.208401 (E_RNA) where: Base-Base interactions energy: -447.985 where: short stacking energy: -184.194 Base-Backbone interact. energy: -1.472 local terms energy: -215.751537 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -623.015599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.015599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.015599 (E_RNA) where: Base-Base interactions energy: -405.998 where: short stacking energy: -182.915 Base-Backbone interact. energy: -0.400 local terms energy: -216.618389 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -41.245 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: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -574.747244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.747244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.747244 (E_RNA) where: Base-Base interactions energy: -380.821 where: short stacking energy: -186.996 Base-Backbone interact. energy: 0.841 local terms energy: -194.767301 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -53.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -492.193121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.193121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.193121 (E_RNA) where: Base-Base interactions energy: -319.454 where: short stacking energy: -147.642 Base-Backbone interact. energy: -0.297 local terms energy: -172.442583 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -24.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -461.923400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.923400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.923400 (E_RNA) where: Base-Base interactions energy: -289.423 where: short stacking energy: -126.490 Base-Backbone interact. energy: -0.694 local terms energy: -171.806183 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -27.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -255.292007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.292007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.292007 (E_RNA) where: Base-Base interactions energy: -116.811 where: short stacking energy: -80.930 Base-Backbone interact. energy: -0.721 local terms energy: -137.760078 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -21.285 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: 247 Temperature: 1.350000 Total energy: -339.886830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.886830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.886830 (E_RNA) where: Base-Base interactions energy: -181.563 where: short stacking energy: -88.599 Base-Backbone interact. energy: -1.019 local terms energy: -157.304856 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -27.786 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: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -769.721637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.721637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.721637 (E_RNA) where: Base-Base interactions energy: -515.282 where: short stacking energy: -212.975 Base-Backbone interact. energy: 0.157 local terms energy: -254.596658 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -56.584 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -61.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -726.641433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.641433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.641433 (E_RNA) where: Base-Base interactions energy: -489.367 where: short stacking energy: -217.716 Base-Backbone interact. energy: 0.262 local terms energy: -237.537002 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -37.513 tors. eta vs tors. theta energy: -62.035 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: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -701.568078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.568078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.568078 (E_RNA) where: Base-Base interactions energy: -483.131 where: short stacking energy: -205.153 Base-Backbone interact. energy: -0.148 local terms energy: -218.289143 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -69.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -651.359119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.359119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.359119 (E_RNA) where: Base-Base interactions energy: -429.667 where: short stacking energy: -191.977 Base-Backbone interact. energy: -0.915 local terms energy: -220.777181 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -58.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -618.244258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.244258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.244258 (E_RNA) where: Base-Base interactions energy: -404.889 where: short stacking energy: -179.854 Base-Backbone interact. energy: 0.342 local terms energy: -213.697167 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -52.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -561.037967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.037967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.037967 (E_RNA) where: Base-Base interactions energy: -379.776 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.125 local terms energy: -181.137116 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -505.310255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.310255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.310255 (E_RNA) where: Base-Base interactions energy: -326.818 where: short stacking energy: -151.625 Base-Backbone interact. energy: -0.811 local terms energy: -177.681202 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -453.930857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.930857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.930857 (E_RNA) where: Base-Base interactions energy: -293.268 where: short stacking energy: -133.856 Base-Backbone interact. energy: -0.280 local terms energy: -160.383316 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -352.953257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.953257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.953257 (E_RNA) where: Base-Base interactions energy: -189.043 where: short stacking energy: -94.621 Base-Backbone interact. energy: -1.138 local terms energy: -162.772255 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -205.048963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.048963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.048963 (E_RNA) where: Base-Base interactions energy: -81.309 where: short stacking energy: -72.806 Base-Backbone interact. energy: -0.653 local terms energy: -123.086849 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: 1.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -789.620404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.620404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.620404 (E_RNA) where: Base-Base interactions energy: -527.964 where: short stacking energy: -240.843 Base-Backbone interact. energy: -3.760 local terms energy: -257.897161 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -58.414 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -71.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -745.097820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.097820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.097820 (E_RNA) where: Base-Base interactions energy: -492.512 where: short stacking energy: -217.372 Base-Backbone interact. energy: -0.394 local terms energy: -252.191249 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -66.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -722.934600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.934600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.934600 (E_RNA) where: Base-Base interactions energy: -478.971 where: short stacking energy: -207.261 Base-Backbone interact. energy: -1.802 local terms energy: -242.161812 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -70.439 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: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -641.229182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.229182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.229182 (E_RNA) where: Base-Base interactions energy: -417.740 where: short stacking energy: -201.376 Base-Backbone interact. energy: -0.793 local terms energy: -222.695616 where: bonds (distance) C4'-P energy: -50.965 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -54.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -623.005198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.005198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.005198 (E_RNA) where: Base-Base interactions energy: -410.717 where: short stacking energy: -181.356 Base-Backbone interact. energy: 0.182 local terms energy: -212.470577 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -530.697594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.697594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.697594 (E_RNA) where: Base-Base interactions energy: -355.464 where: short stacking energy: -161.735 Base-Backbone interact. energy: -0.295 local terms energy: -174.938091 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -29.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -531.898568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.898568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.898568 (E_RNA) where: Base-Base interactions energy: -362.902 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.793 local terms energy: -168.203068 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -440.152692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.152692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.152692 (E_RNA) where: Base-Base interactions energy: -263.966 where: short stacking energy: -120.826 Base-Backbone interact. energy: -0.804 local terms energy: -175.382975 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -29.621 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: 249 Temperature: 1.300000 Total energy: -351.062197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.062197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.062197 (E_RNA) where: Base-Base interactions energy: -211.975 where: short stacking energy: -103.045 Base-Backbone interact. energy: -0.817 local terms energy: -138.269801 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -18.109 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: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -231.788220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.788220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.788220 (E_RNA) where: Base-Base interactions energy: -103.531 where: short stacking energy: -69.422 Base-Backbone interact. energy: -3.860 local terms energy: -124.397902 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: 3.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -771.620144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.620144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.620144 (E_RNA) where: Base-Base interactions energy: -536.997 where: short stacking energy: -239.374 Base-Backbone interact. energy: -2.598 local terms energy: -232.025665 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -65.426 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: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -746.435387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.435387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.435387 (E_RNA) where: Base-Base interactions energy: -508.147 where: short stacking energy: -220.157 Base-Backbone interact. energy: -0.761 local terms energy: -237.527551 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -63.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -709.315054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.315054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.315054 (E_RNA) where: Base-Base interactions energy: -471.939 where: short stacking energy: -218.143 Base-Backbone interact. energy: -1.096 local terms energy: -236.279699 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -62.137 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: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -662.152140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.152140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.152140 (E_RNA) where: Base-Base interactions energy: -442.270 where: short stacking energy: -219.181 Base-Backbone interact. energy: -1.004 local terms energy: -218.878075 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -60.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -659.939799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.939799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.939799 (E_RNA) where: Base-Base interactions energy: -450.664 where: short stacking energy: -184.932 Base-Backbone interact. energy: -3.204 local terms energy: -206.072158 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -45.034 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: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -559.960961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.960961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.960961 (E_RNA) where: Base-Base interactions energy: -366.836 where: short stacking energy: -151.532 Base-Backbone interact. energy: 1.156 local terms energy: -194.281515 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -533.973065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.973065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.973065 (E_RNA) where: Base-Base interactions energy: -348.095 where: short stacking energy: -154.890 Base-Backbone interact. energy: -1.942 local terms energy: -183.935899 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -452.122638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.122638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.122638 (E_RNA) where: Base-Base interactions energy: -282.320 where: short stacking energy: -135.204 Base-Backbone interact. energy: -1.282 local terms energy: -168.520290 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -27.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -356.364912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.364912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.364912 (E_RNA) where: Base-Base interactions energy: -204.785 where: short stacking energy: -115.523 Base-Backbone interact. energy: 2.711 local terms energy: -154.290857 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -14.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -214.657848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.657848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.657848 (E_RNA) where: Base-Base interactions energy: -82.360 where: short stacking energy: -45.542 Base-Backbone interact. energy: -1.777 local terms energy: -130.520985 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -38.349 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -12.839 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: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -769.461380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.461380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.461380 (E_RNA) where: Base-Base interactions energy: -522.323 where: short stacking energy: -224.573 Base-Backbone interact. energy: -2.308 local terms energy: -244.830115 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -67.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -756.595733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.595733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.595733 (E_RNA) where: Base-Base interactions energy: -513.240 where: short stacking energy: -233.376 Base-Backbone interact. energy: -0.707 local terms energy: -242.649228 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -68.987 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: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -715.956353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.956353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.956353 (E_RNA) where: Base-Base interactions energy: -480.897 where: short stacking energy: -227.781 Base-Backbone interact. energy: -0.402 local terms energy: -234.657211 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -52.950 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -68.574 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: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -661.282580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.282580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.282580 (E_RNA) where: Base-Base interactions energy: -445.440 where: short stacking energy: -188.624 Base-Backbone interact. energy: 2.531 local terms energy: -218.373904 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -57.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -664.169159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.169159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.169159 (E_RNA) where: Base-Base interactions energy: -438.536 where: short stacking energy: -213.058 Base-Backbone interact. energy: -0.366 local terms energy: -225.267418 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -46.456 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -56.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -507.176022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.176022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.176022 (E_RNA) where: Base-Base interactions energy: -314.085 where: short stacking energy: -147.548 Base-Backbone interact. energy: -0.542 local terms energy: -192.548693 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -491.656347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.656347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.656347 (E_RNA) where: Base-Base interactions energy: -306.772 where: short stacking energy: -149.634 Base-Backbone interact. energy: -0.395 local terms energy: -184.488674 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -391.974857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.974857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.974857 (E_RNA) where: Base-Base interactions energy: -228.464 where: short stacking energy: -129.155 Base-Backbone interact. energy: -0.433 local terms energy: -163.077760 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -392.026996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.026996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.026996 (E_RNA) where: Base-Base interactions energy: -242.694 where: short stacking energy: -123.160 Base-Backbone interact. energy: -0.596 local terms energy: -148.737263 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -25.147 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: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -247.929250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.929250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.929250 (E_RNA) where: Base-Base interactions energy: -114.284 where: short stacking energy: -72.218 Base-Backbone interact. energy: 1.206 local terms energy: -134.850334 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -0.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -775.078313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.078313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.078313 (E_RNA) where: Base-Base interactions energy: -538.050 where: short stacking energy: -226.644 Base-Backbone interact. energy: -0.282 local terms energy: -236.745759 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -64.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -747.383400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.383400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.383400 (E_RNA) where: Base-Base interactions energy: -512.152 where: short stacking energy: -220.085 Base-Backbone interact. energy: -1.253 local terms energy: -233.978844 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -67.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -733.401863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.401863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.401863 (E_RNA) where: Base-Base interactions energy: -494.688 where: short stacking energy: -227.169 Base-Backbone interact. energy: -0.026 local terms energy: -238.688652 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -74.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -674.683437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.683437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.683437 (E_RNA) where: Base-Base interactions energy: -435.031 where: short stacking energy: -194.142 Base-Backbone interact. energy: -0.684 local terms energy: -238.968630 where: bonds (distance) C4'-P energy: -49.456 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -56.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -611.715154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.715154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.715154 (E_RNA) where: Base-Base interactions energy: -407.135 where: short stacking energy: -191.335 Base-Backbone interact. energy: 5.005 local terms energy: -209.585137 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -521.221680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.221680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.221680 (E_RNA) where: Base-Base interactions energy: -344.354 where: short stacking energy: -176.199 Base-Backbone interact. energy: 0.899 local terms energy: -177.766217 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -493.652627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.652627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.652627 (E_RNA) where: Base-Base interactions energy: -319.748 where: short stacking energy: -151.109 Base-Backbone interact. energy: 1.532 local terms energy: -175.437113 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -29.491 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: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -432.916300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.916300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.916300 (E_RNA) where: Base-Base interactions energy: -276.776 where: short stacking energy: -121.436 Base-Backbone interact. energy: -0.544 local terms energy: -155.596070 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -361.198603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.198603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.198603 (E_RNA) where: Base-Base interactions energy: -221.389 where: short stacking energy: -97.006 Base-Backbone interact. energy: -1.320 local terms energy: -138.489631 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -16.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -242.245203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.245203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.245203 (E_RNA) where: Base-Base interactions energy: -108.110 where: short stacking energy: -57.845 Base-Backbone interact. energy: -1.286 local terms energy: -132.848978 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: 0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -781.434027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.434027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.434027 (E_RNA) where: Base-Base interactions energy: -544.169 where: short stacking energy: -228.762 Base-Backbone interact. energy: 0.843 local terms energy: -238.107514 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -66.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -745.600149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.600149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.600149 (E_RNA) where: Base-Base interactions energy: -513.987 where: short stacking energy: -225.943 Base-Backbone interact. energy: -0.274 local terms energy: -231.338883 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -72.686 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: 253 Temperature: 1.000000 Total energy: -708.878699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.878699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.878699 (E_RNA) where: Base-Base interactions energy: -472.684 where: short stacking energy: -214.611 Base-Backbone interact. energy: -0.164 local terms energy: -236.030730 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -65.735 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: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -624.659548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.659548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.659548 (E_RNA) where: Base-Base interactions energy: -409.083 where: short stacking energy: -197.131 Base-Backbone interact. energy: -0.620 local terms energy: -214.956516 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -49.865 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: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -654.098075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.098075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.098075 (E_RNA) where: Base-Base interactions energy: -442.059 where: short stacking energy: -190.456 Base-Backbone interact. energy: -1.081 local terms energy: -210.957868 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -56.787 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: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -527.414241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.414241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.414241 (E_RNA) where: Base-Base interactions energy: -325.184 where: short stacking energy: -155.053 Base-Backbone interact. energy: 0.574 local terms energy: -202.804418 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -502.501568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.501568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.501568 (E_RNA) where: Base-Base interactions energy: -332.314 where: short stacking energy: -150.915 Base-Backbone interact. energy: 1.187 local terms energy: -171.374475 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -423.309257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.309257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.309257 (E_RNA) where: Base-Base interactions energy: -259.234 where: short stacking energy: -138.105 Base-Backbone interact. energy: -0.111 local terms energy: -163.964289 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -22.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -267.582013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.582013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.582013 (E_RNA) where: Base-Base interactions energy: -138.368 where: short stacking energy: -86.342 Base-Backbone interact. energy: -1.034 local terms energy: -128.180042 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -243.631031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.631031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.631031 (E_RNA) where: Base-Base interactions energy: -101.440 where: short stacking energy: -58.685 Base-Backbone interact. energy: -1.917 local terms energy: -140.274031 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: 7.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -759.857603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.857603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.857603 (E_RNA) where: Base-Base interactions energy: -532.736 where: short stacking energy: -217.372 Base-Backbone interact. energy: -1.488 local terms energy: -225.633516 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -52.431 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -60.406 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: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -729.942031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.942031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.942031 (E_RNA) where: Base-Base interactions energy: -489.852 where: short stacking energy: -230.633 Base-Backbone interact. energy: -1.968 local terms energy: -238.121465 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -55.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -710.621770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.621770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.621770 (E_RNA) where: Base-Base interactions energy: -480.540 where: short stacking energy: -207.906 Base-Backbone interact. energy: -0.277 local terms energy: -229.804994 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -61.774 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: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -642.972244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.972244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.972244 (E_RNA) where: Base-Base interactions energy: -419.844 where: short stacking energy: -194.453 Base-Backbone interact. energy: -2.040 local terms energy: -221.087813 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -662.016771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.016771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.016771 (E_RNA) where: Base-Base interactions energy: -432.342 where: short stacking energy: -209.953 Base-Backbone interact. energy: -1.037 local terms energy: -228.637693 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -62.366 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: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -551.920462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.920462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.920462 (E_RNA) where: Base-Base interactions energy: -357.719 where: short stacking energy: -185.401 Base-Backbone interact. energy: -0.412 local terms energy: -193.789790 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -39.494 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: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -515.509604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.509604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.509604 (E_RNA) where: Base-Base interactions energy: -332.909 where: short stacking energy: -141.454 Base-Backbone interact. energy: -1.921 local terms energy: -180.679854 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -361.957027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.957027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.957027 (E_RNA) where: Base-Base interactions energy: -210.698 where: short stacking energy: -109.588 Base-Backbone interact. energy: 2.112 local terms energy: -153.371276 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -15.176 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: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -282.692471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.692471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.692471 (E_RNA) where: Base-Base interactions energy: -129.740 where: short stacking energy: -79.441 Base-Backbone interact. energy: -0.665 local terms energy: -152.288113 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -7.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -232.531239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.531239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.531239 (E_RNA) where: Base-Base interactions energy: -98.285 where: short stacking energy: -84.202 Base-Backbone interact. energy: 2.174 local terms energy: -136.420369 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -3.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -775.979136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.979136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.979136 (E_RNA) where: Base-Base interactions energy: -543.362 where: short stacking energy: -232.760 Base-Backbone interact. energy: -2.175 local terms energy: -230.442862 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -59.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -736.305311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.305311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.305311 (E_RNA) where: Base-Base interactions energy: -507.552 where: short stacking energy: -230.481 Base-Backbone interact. energy: -1.254 local terms energy: -227.499080 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -67.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -694.290021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.290021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.290021 (E_RNA) where: Base-Base interactions energy: -478.202 where: short stacking energy: -224.302 Base-Backbone interact. energy: -0.098 local terms energy: -215.990701 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -57.414 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: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -646.469168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.469168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.469168 (E_RNA) where: Base-Base interactions energy: -424.403 where: short stacking energy: -189.159 Base-Backbone interact. energy: -2.733 local terms energy: -219.333111 where: bonds (distance) C4'-P energy: -53.558 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -622.017177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.017177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.017177 (E_RNA) where: Base-Base interactions energy: -414.291 where: short stacking energy: -184.996 Base-Backbone interact. energy: -0.425 local terms energy: -207.300600 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -500.366126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.366126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.366126 (E_RNA) where: Base-Base interactions energy: -332.068 where: short stacking energy: -162.467 Base-Backbone interact. energy: 7.179 local terms energy: -175.477859 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -496.099964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.099964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.099964 (E_RNA) where: Base-Base interactions energy: -320.753 where: short stacking energy: -163.025 Base-Backbone interact. energy: 3.141 local terms energy: -178.487972 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -324.516230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.516230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.516230 (E_RNA) where: Base-Base interactions energy: -168.733 where: short stacking energy: -112.379 Base-Backbone interact. energy: 3.588 local terms energy: -159.370865 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -12.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -340.981395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.981395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.981395 (E_RNA) where: Base-Base interactions energy: -188.256 where: short stacking energy: -94.844 Base-Backbone interact. energy: 4.770 local terms energy: -157.495482 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -5.956 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: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -203.484427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.484427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.484427 (E_RNA) where: Base-Base interactions energy: -86.133 where: short stacking energy: -76.765 Base-Backbone interact. energy: 5.134 local terms energy: -122.485568 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -3.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -753.819708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.819708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.819708 (E_RNA) where: Base-Base interactions energy: -505.916 where: short stacking energy: -226.885 Base-Backbone interact. energy: -1.182 local terms energy: -246.722048 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -56.432 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -69.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -768.459416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.459416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.459416 (E_RNA) where: Base-Base interactions energy: -528.154 where: short stacking energy: -227.107 Base-Backbone interact. energy: -0.720 local terms energy: -239.585459 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -68.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -679.156243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.156243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.156243 (E_RNA) where: Base-Base interactions energy: -455.750 where: short stacking energy: -196.236 Base-Backbone interact. energy: -0.552 local terms energy: -222.853884 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -54.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -732.940498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.940498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.940498 (E_RNA) where: Base-Base interactions energy: -497.642 where: short stacking energy: -222.509 Base-Backbone interact. energy: -1.067 local terms energy: -234.231005 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -63.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -645.832418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.832418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.832418 (E_RNA) where: Base-Base interactions energy: -427.043 where: short stacking energy: -196.336 Base-Backbone interact. energy: -0.651 local terms energy: -218.138336 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -59.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -512.403698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.403698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.403698 (E_RNA) where: Base-Base interactions energy: -335.453 where: short stacking energy: -157.757 Base-Backbone interact. energy: 0.003 local terms energy: -176.953867 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -32.289 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: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -511.193957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.193957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.193957 (E_RNA) where: Base-Base interactions energy: -327.790 where: short stacking energy: -147.158 Base-Backbone interact. energy: 0.222 local terms energy: -183.625726 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -30.390 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: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -336.240364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.240364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.240364 (E_RNA) where: Base-Base interactions energy: -177.645 where: short stacking energy: -91.429 Base-Backbone interact. energy: 1.238 local terms energy: -159.833694 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -8.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -303.207769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.207769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.207769 (E_RNA) where: Base-Base interactions energy: -167.211 where: short stacking energy: -97.194 Base-Backbone interact. energy: -0.968 local terms energy: -135.028736 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -4.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -208.125901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.125901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.125901 (E_RNA) where: Base-Base interactions energy: -80.045 where: short stacking energy: -64.537 Base-Backbone interact. energy: -1.181 local terms energy: -126.899760 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: 7.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -762.503146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.503146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.503146 (E_RNA) where: Base-Base interactions energy: -513.905 where: short stacking energy: -229.277 Base-Backbone interact. energy: -0.689 local terms energy: -247.909809 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -68.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -763.791993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.791993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.791993 (E_RNA) where: Base-Base interactions energy: -533.776 where: short stacking energy: -231.472 Base-Backbone interact. energy: -1.697 local terms energy: -228.318136 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -52.536 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -61.843 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: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -661.344827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.344827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.344827 (E_RNA) where: Base-Base interactions energy: -457.312 where: short stacking energy: -192.793 Base-Backbone interact. energy: -1.931 local terms energy: -202.102094 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -53.375 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -45.773 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: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -699.618635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.618635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.618635 (E_RNA) where: Base-Base interactions energy: -469.843 where: short stacking energy: -201.184 Base-Backbone interact. energy: -2.143 local terms energy: -227.632760 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -57.299 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: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -604.830725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.830725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.830725 (E_RNA) where: Base-Base interactions energy: -404.182 where: short stacking energy: -202.161 Base-Backbone interact. energy: -0.866 local terms energy: -199.782704 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -55.705 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: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -561.741253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.741253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.741253 (E_RNA) where: Base-Base interactions energy: -361.489 where: short stacking energy: -164.466 Base-Backbone interact. energy: -1.488 local terms energy: -198.764911 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -525.010635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.010635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.010635 (E_RNA) where: Base-Base interactions energy: -325.158 where: short stacking energy: -148.298 Base-Backbone interact. energy: -1.238 local terms energy: -198.614710 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -366.441716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.441716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.441716 (E_RNA) where: Base-Base interactions energy: -198.243 where: short stacking energy: -103.981 Base-Backbone interact. energy: -0.732 local terms energy: -167.467122 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -24.893 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: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -322.642650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.642650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.642650 (E_RNA) where: Base-Base interactions energy: -160.174 where: short stacking energy: -95.240 Base-Backbone interact. energy: -1.548 local terms energy: -160.919857 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -17.047 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: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -241.895507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.895507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.895507 (E_RNA) where: Base-Base interactions energy: -93.652 where: short stacking energy: -82.278 Base-Backbone interact. energy: -2.685 local terms energy: -145.559097 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: 2.078 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: 258 Temperature: 0.900000 Total energy: -786.190884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.190884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.190884 (E_RNA) where: Base-Base interactions energy: -549.860 where: short stacking energy: -229.787 Base-Backbone interact. energy: -0.853 local terms energy: -235.478773 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -64.297 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: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -766.360138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.360138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.360138 (E_RNA) where: Base-Base interactions energy: -515.228 where: short stacking energy: -214.218 Base-Backbone interact. energy: -2.283 local terms energy: -248.849276 where: bonds (distance) C4'-P energy: -50.366 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -66.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -709.919118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.919118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.919118 (E_RNA) where: Base-Base interactions energy: -486.404 where: short stacking energy: -208.173 Base-Backbone interact. energy: -0.026 local terms energy: -223.488209 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -57.242 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: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -651.814062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.814062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.814062 (E_RNA) where: Base-Base interactions energy: -442.249 where: short stacking energy: -194.925 Base-Backbone interact. energy: -0.974 local terms energy: -208.590702 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -626.646021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.646021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.646021 (E_RNA) where: Base-Base interactions energy: -422.463 where: short stacking energy: -186.982 Base-Backbone interact. energy: -2.487 local terms energy: -201.696230 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -51.706 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: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -561.734111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.734111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.734111 (E_RNA) where: Base-Base interactions energy: -375.742 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.208 local terms energy: -185.784088 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -38.253 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: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -533.910966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.910966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.910966 (E_RNA) where: Base-Base interactions energy: -346.953 where: short stacking energy: -156.474 Base-Backbone interact. energy: -0.039 local terms energy: -186.918988 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -37.264 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: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -349.531872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.531872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.531872 (E_RNA) where: Base-Base interactions energy: -209.915 where: short stacking energy: -92.458 Base-Backbone interact. energy: 0.807 local terms energy: -140.423569 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -11.706 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: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -340.286221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.286221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.286221 (E_RNA) where: Base-Base interactions energy: -179.970 where: short stacking energy: -110.733 Base-Backbone interact. energy: -1.007 local terms energy: -159.308626 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -20.935 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: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -213.601690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.601690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.601690 (E_RNA) where: Base-Base interactions energy: -83.352 where: short stacking energy: -70.065 Base-Backbone interact. energy: -1.044 local terms energy: -129.205673 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -1.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -781.617405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.617405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.617405 (E_RNA) where: Base-Base interactions energy: -551.591 where: short stacking energy: -230.477 Base-Backbone interact. energy: -0.848 local terms energy: -229.178146 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -58.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -756.191146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.191146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.191146 (E_RNA) where: Base-Base interactions energy: -514.748 where: short stacking energy: -229.375 Base-Backbone interact. energy: -1.349 local terms energy: -240.094794 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -68.026 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: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -722.813110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.813110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.813110 (E_RNA) where: Base-Base interactions energy: -489.602 where: short stacking energy: -228.512 Base-Backbone interact. energy: -0.809 local terms energy: -232.402509 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -65.198 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: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -647.272061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.272061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.272061 (E_RNA) where: Base-Base interactions energy: -434.043 where: short stacking energy: -188.146 Base-Backbone interact. energy: -1.336 local terms energy: -211.893076 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -601.710710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.710710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.710710 (E_RNA) where: Base-Base interactions energy: -391.269 where: short stacking energy: -184.164 Base-Backbone interact. energy: -0.462 local terms energy: -209.979937 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -52.261 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: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -552.304340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.304340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.304340 (E_RNA) where: Base-Base interactions energy: -356.311 where: short stacking energy: -155.698 Base-Backbone interact. energy: -1.312 local terms energy: -194.680870 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -37.999 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: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -500.010269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.010269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.010269 (E_RNA) where: Base-Base interactions energy: -308.100 where: short stacking energy: -130.884 Base-Backbone interact. energy: -0.205 local terms energy: -191.705105 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -32.879 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: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -393.120855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.120855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.120855 (E_RNA) where: Base-Base interactions energy: -226.772 where: short stacking energy: -115.554 Base-Backbone interact. energy: -0.849 local terms energy: -165.500188 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -336.509201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.509201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.509201 (E_RNA) where: Base-Base interactions energy: -170.409 where: short stacking energy: -90.943 Base-Backbone interact. energy: -0.510 local terms energy: -165.590522 where: bonds (distance) C4'-P energy: -52.105 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -13.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -200.318519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.318519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.318519 (E_RNA) where: Base-Base interactions energy: -77.567 where: short stacking energy: -66.694 Base-Backbone interact. energy: -0.737 local terms energy: -122.013839 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -26.557 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: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -786.098492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.098492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.098492 (E_RNA) where: Base-Base interactions energy: -545.695 where: short stacking energy: -226.995 Base-Backbone interact. energy: -2.012 local terms energy: -238.391523 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -62.572 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: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -752.893448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.893448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.893448 (E_RNA) where: Base-Base interactions energy: -509.351 where: short stacking energy: -225.488 Base-Backbone interact. energy: -0.159 local terms energy: -243.383543 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -69.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -719.671668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.671668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.671668 (E_RNA) where: Base-Base interactions energy: -488.806 where: short stacking energy: -219.605 Base-Backbone interact. energy: -1.568 local terms energy: -229.297714 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -59.825 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: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -655.332907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.332907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.332907 (E_RNA) where: Base-Base interactions energy: -449.469 where: short stacking energy: -184.665 Base-Backbone interact. energy: 0.934 local terms energy: -206.798214 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -45.021 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: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -630.694530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.694530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.694530 (E_RNA) where: Base-Base interactions energy: -423.334 where: short stacking energy: -175.037 Base-Backbone interact. energy: -1.480 local terms energy: -205.881284 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -526.562576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.562576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.562576 (E_RNA) where: Base-Base interactions energy: -342.359 where: short stacking energy: -148.962 Base-Backbone interact. energy: -0.002 local terms energy: -184.201423 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -36.308 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: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -472.829010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.829010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.829010 (E_RNA) where: Base-Base interactions energy: -283.804 where: short stacking energy: -131.879 Base-Backbone interact. energy: -0.660 local terms energy: -188.365032 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -376.640771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.640771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.640771 (E_RNA) where: Base-Base interactions energy: -216.729 where: short stacking energy: -114.448 Base-Backbone interact. energy: -0.934 local terms energy: -158.978299 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -29.469 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: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -301.651349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.651349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.651349 (E_RNA) where: Base-Base interactions energy: -138.647 where: short stacking energy: -68.916 Base-Backbone interact. energy: -0.717 local terms energy: -162.287069 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -17.176 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: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -196.030437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.030437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.030437 (E_RNA) where: Base-Base interactions energy: -72.218 where: short stacking energy: -54.148 Base-Backbone interact. energy: -0.326 local terms energy: -123.486688 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: 4.500 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: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -780.451540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.451540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.451540 (E_RNA) where: Base-Base interactions energy: -543.295 where: short stacking energy: -220.179 Base-Backbone interact. energy: -1.113 local terms energy: -236.043529 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -67.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -736.375481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.375481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.375481 (E_RNA) where: Base-Base interactions energy: -488.156 where: short stacking energy: -215.365 Base-Backbone interact. energy: -1.422 local terms energy: -246.797297 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -61.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -725.978991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.978991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.978991 (E_RNA) where: Base-Base interactions energy: -499.271 where: short stacking energy: -219.418 Base-Backbone interact. energy: -0.796 local terms energy: -225.911508 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -67.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -680.575183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.575183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.575183 (E_RNA) where: Base-Base interactions energy: -448.902 where: short stacking energy: -182.299 Base-Backbone interact. energy: -1.126 local terms energy: -230.547353 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -56.902 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -601.792258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.792258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.792258 (E_RNA) where: Base-Base interactions energy: -401.015 where: short stacking energy: -171.384 Base-Backbone interact. energy: -0.516 local terms energy: -200.260970 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -43.324 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: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -462.280059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.280059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.280059 (E_RNA) where: Base-Base interactions energy: -281.849 where: short stacking energy: -139.579 Base-Backbone interact. energy: -2.183 local terms energy: -178.248036 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -27.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -497.473805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.473805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.473805 (E_RNA) where: Base-Base interactions energy: -308.691 where: short stacking energy: -141.005 Base-Backbone interact. energy: -0.533 local terms energy: -188.249058 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -31.801 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: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -385.821203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.821203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.821203 (E_RNA) where: Base-Base interactions energy: -210.111 where: short stacking energy: -139.153 Base-Backbone interact. energy: 0.321 local terms energy: -176.031643 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -335.072278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.072278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.072278 (E_RNA) where: Base-Base interactions energy: -166.056 where: short stacking energy: -97.242 Base-Backbone interact. energy: -0.527 local terms energy: -168.489776 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -19.199 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: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -200.909795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.909795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.909795 (E_RNA) where: Base-Base interactions energy: -77.077 where: short stacking energy: -59.831 Base-Backbone interact. energy: 1.464 local terms energy: -125.296544 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: 4.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -731.087204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.087204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.087204 (E_RNA) where: Base-Base interactions energy: -498.618 where: short stacking energy: -228.245 Base-Backbone interact. energy: -1.155 local terms energy: -231.314187 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -65.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -769.569082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.569082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.569082 (E_RNA) where: Base-Base interactions energy: -537.989 where: short stacking energy: -224.858 Base-Backbone interact. energy: -0.652 local terms energy: -230.927651 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -63.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -725.976146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.976146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.976146 (E_RNA) where: Base-Base interactions energy: -498.402 where: short stacking energy: -223.630 Base-Backbone interact. energy: -0.295 local terms energy: -227.279511 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -59.496 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: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -663.130337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.130337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.130337 (E_RNA) where: Base-Base interactions energy: -454.707 where: short stacking energy: -178.856 Base-Backbone interact. energy: -1.836 local terms energy: -206.587761 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -599.872282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.872282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.872282 (E_RNA) where: Base-Base interactions energy: -391.358 where: short stacking energy: -187.279 Base-Backbone interact. energy: 1.229 local terms energy: -209.743357 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -509.537036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.537036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.537036 (E_RNA) where: Base-Base interactions energy: -305.444 where: short stacking energy: -149.702 Base-Backbone interact. energy: -0.053 local terms energy: -204.039621 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -511.150625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.150625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.150625 (E_RNA) where: Base-Base interactions energy: -321.877 where: short stacking energy: -137.861 Base-Backbone interact. energy: -1.902 local terms energy: -187.370933 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -355.300501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.300501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.300501 (E_RNA) where: Base-Base interactions energy: -200.910 where: short stacking energy: -123.388 Base-Backbone interact. energy: 0.101 local terms energy: -154.491722 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -302.632875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.632875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.632875 (E_RNA) where: Base-Base interactions energy: -148.970 where: short stacking energy: -85.529 Base-Backbone interact. energy: 2.971 local terms energy: -156.633766 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -16.538 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: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -211.470265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.470265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.470265 (E_RNA) where: Base-Base interactions energy: -84.215 where: short stacking energy: -73.874 Base-Backbone interact. energy: -1.466 local terms energy: -125.789368 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -0.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -740.930591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.930591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.930591 (E_RNA) where: Base-Base interactions energy: -499.122 where: short stacking energy: -218.347 Base-Backbone interact. energy: -1.273 local terms energy: -240.535116 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -59.922 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: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -763.764606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.764606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.764606 (E_RNA) where: Base-Base interactions energy: -517.418 where: short stacking energy: -219.694 Base-Backbone interact. energy: -2.565 local terms energy: -243.781780 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -65.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -714.363426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.363426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.363426 (E_RNA) where: Base-Base interactions energy: -485.026 where: short stacking energy: -209.328 Base-Backbone interact. energy: -1.775 local terms energy: -227.562454 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -60.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -647.266892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.266892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.266892 (E_RNA) where: Base-Base interactions energy: -446.707 where: short stacking energy: -186.910 Base-Backbone interact. energy: -1.543 local terms energy: -199.017219 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -51.145 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: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -598.159807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.159807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.159807 (E_RNA) where: Base-Base interactions energy: -390.271 where: short stacking energy: -175.413 Base-Backbone interact. energy: -1.546 local terms energy: -206.342884 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -39.844 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: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -543.219321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.219321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.219321 (E_RNA) where: Base-Base interactions energy: -330.134 where: short stacking energy: -163.787 Base-Backbone interact. energy: -1.137 local terms energy: -211.949041 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -40.263 tors. eta vs tors. theta energy: -40.280 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: 263 Temperature: 1.200000 Total energy: -520.458146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.458146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.458146 (E_RNA) where: Base-Base interactions energy: -329.536 where: short stacking energy: -153.450 Base-Backbone interact. energy: 0.930 local terms energy: -191.852244 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -366.416986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.416986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.416986 (E_RNA) where: Base-Base interactions energy: -205.497 where: short stacking energy: -123.618 Base-Backbone interact. energy: -0.303 local terms energy: -160.616311 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -26.660 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: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -316.427905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.427905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.427905 (E_RNA) where: Base-Base interactions energy: -166.135 where: short stacking energy: -104.505 Base-Backbone interact. energy: 0.950 local terms energy: -151.242098 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -17.787 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: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -213.419820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.419820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.419820 (E_RNA) where: Base-Base interactions energy: -80.781 where: short stacking energy: -66.809 Base-Backbone interact. energy: -1.091 local terms energy: -131.548143 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -10.697 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: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -761.479246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.479246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.479246 (E_RNA) where: Base-Base interactions energy: -541.685 where: short stacking energy: -223.854 Base-Backbone interact. energy: -2.337 local terms energy: -217.457141 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -61.844 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: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -730.290490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.290490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.290490 (E_RNA) where: Base-Base interactions energy: -498.316 where: short stacking energy: -225.005 Base-Backbone interact. energy: -1.077 local terms energy: -230.897989 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -40.638 tors. eta vs tors. theta energy: -60.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -723.413700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.413700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.413700 (E_RNA) where: Base-Base interactions energy: -495.350 where: short stacking energy: -226.234 Base-Backbone interact. energy: -0.756 local terms energy: -227.308322 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -68.286 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: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -672.868840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.868840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.868840 (E_RNA) where: Base-Base interactions energy: -453.881 where: short stacking energy: -199.331 Base-Backbone interact. energy: -1.738 local terms energy: -217.250125 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -54.444 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: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -591.596367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.596367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.596367 (E_RNA) where: Base-Base interactions energy: -380.416 where: short stacking energy: -171.841 Base-Backbone interact. energy: -2.554 local terms energy: -208.626806 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -39.488 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: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -524.964074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.964074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.964074 (E_RNA) where: Base-Base interactions energy: -320.190 where: short stacking energy: -143.046 Base-Backbone interact. energy: 0.107 local terms energy: -204.881227 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -30.488 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: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -503.607959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.607959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.607959 (E_RNA) where: Base-Base interactions energy: -309.174 where: short stacking energy: -134.426 Base-Backbone interact. energy: 0.502 local terms energy: -194.935447 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -346.136828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.136828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.136828 (E_RNA) where: Base-Base interactions energy: -210.612 where: short stacking energy: -126.800 Base-Backbone interact. energy: 5.203 local terms energy: -140.727645 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -310.759395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.759395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.759395 (E_RNA) where: Base-Base interactions energy: -163.558 where: short stacking energy: -72.824 Base-Backbone interact. energy: -1.128 local terms energy: -146.073469 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: 1.563 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: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -207.523016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.523016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.523016 (E_RNA) where: Base-Base interactions energy: -63.609 where: short stacking energy: -55.572 Base-Backbone interact. energy: -1.002 local terms energy: -142.912371 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -28.079 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: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -782.067801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.067801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.067801 (E_RNA) where: Base-Base interactions energy: -543.150 where: short stacking energy: -229.303 Base-Backbone interact. energy: 0.382 local terms energy: -239.299676 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -69.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -736.818912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.818912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.818912 (E_RNA) where: Base-Base interactions energy: -480.097 where: short stacking energy: -225.142 Base-Backbone interact. energy: -2.226 local terms energy: -254.495833 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -40.568 tors. eta vs tors. theta energy: -65.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -734.002366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.002366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.002366 (E_RNA) where: Base-Base interactions energy: -494.392 where: short stacking energy: -223.581 Base-Backbone interact. energy: -0.746 local terms energy: -238.864708 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -71.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -673.510703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.510703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.510703 (E_RNA) where: Base-Base interactions energy: -466.185 where: short stacking energy: -195.796 Base-Backbone interact. energy: -1.421 local terms energy: -205.905210 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -42.657 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -53.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -595.136299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.136299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.136299 (E_RNA) where: Base-Base interactions energy: -398.136 where: short stacking energy: -186.132 Base-Backbone interact. energy: -1.760 local terms energy: -195.240443 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -537.921979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.921979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.921979 (E_RNA) where: Base-Base interactions energy: -337.474 where: short stacking energy: -170.276 Base-Backbone interact. energy: -1.768 local terms energy: -198.679931 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -519.324714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.324714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.324714 (E_RNA) where: Base-Base interactions energy: -327.802 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.784 local terms energy: -190.738104 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -354.122815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.122815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.122815 (E_RNA) where: Base-Base interactions energy: -182.819 where: short stacking energy: -114.960 Base-Backbone interact. energy: 0.425 local terms energy: -171.728818 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -27.155 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: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -368.230523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.230523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.230523 (E_RNA) where: Base-Base interactions energy: -215.244 where: short stacking energy: -100.055 Base-Backbone interact. energy: 0.452 local terms energy: -153.438573 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -22.672 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: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -191.480884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.480884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.480884 (E_RNA) where: Base-Base interactions energy: -83.954 where: short stacking energy: -60.552 Base-Backbone interact. energy: 0.240 local terms energy: -107.766613 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -3.579 tors. eta vs tors. theta energy: 7.231 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: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -781.474890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.474890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.474890 (E_RNA) where: Base-Base interactions energy: -541.039 where: short stacking energy: -232.946 Base-Backbone interact. energy: -0.717 local terms energy: -239.718830 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -69.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -733.525290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.525290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.525290 (E_RNA) where: Base-Base interactions energy: -491.346 where: short stacking energy: -220.418 Base-Backbone interact. energy: 0.024 local terms energy: -242.203455 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -64.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -735.487481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.487481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.487481 (E_RNA) where: Base-Base interactions energy: -506.512 where: short stacking energy: -212.666 Base-Backbone interact. energy: -0.351 local terms energy: -228.625074 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -71.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -664.121483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.121483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.121483 (E_RNA) where: Base-Base interactions energy: -454.392 where: short stacking energy: -208.796 Base-Backbone interact. energy: 0.475 local terms energy: -210.204035 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -58.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -617.065832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.065832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.065832 (E_RNA) where: Base-Base interactions energy: -411.645 where: short stacking energy: -183.391 Base-Backbone interact. energy: -0.737 local terms energy: -204.684164 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -47.989 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: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -531.145861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.145861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.145861 (E_RNA) where: Base-Base interactions energy: -333.408 where: short stacking energy: -158.171 Base-Backbone interact. energy: -0.690 local terms energy: -197.047622 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -38.070 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: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -553.103960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.103960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.103960 (E_RNA) where: Base-Base interactions energy: -346.843 where: short stacking energy: -160.179 Base-Backbone interact. energy: -0.472 local terms energy: -205.788744 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -334.001948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.001948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.001948 (E_RNA) where: Base-Base interactions energy: -185.136 where: short stacking energy: -88.810 Base-Backbone interact. energy: -0.076 local terms energy: -148.790110 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -350.552179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.552179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.552179 (E_RNA) where: Base-Base interactions energy: -207.013 where: short stacking energy: -84.580 Base-Backbone interact. energy: 5.056 local terms energy: -148.595053 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -10.532 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: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -209.369030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.369030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.369030 (E_RNA) where: Base-Base interactions energy: -75.034 where: short stacking energy: -74.909 Base-Backbone interact. energy: -0.448 local terms energy: -133.887380 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: 0.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -782.025930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.025930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.025930 (E_RNA) where: Base-Base interactions energy: -545.562 where: short stacking energy: -229.080 Base-Backbone interact. energy: -1.764 local terms energy: -234.699295 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -51.352 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -67.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -748.977755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.977755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.977755 (E_RNA) where: Base-Base interactions energy: -496.890 where: short stacking energy: -224.653 Base-Backbone interact. energy: -0.482 local terms energy: -251.605302 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -50.810 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -71.167 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: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -716.694798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.694798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.694798 (E_RNA) where: Base-Base interactions energy: -491.839 where: short stacking energy: -225.191 Base-Backbone interact. energy: 0.731 local terms energy: -225.586738 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -55.910 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -62.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -659.968643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.968643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.968643 (E_RNA) where: Base-Base interactions energy: -440.616 where: short stacking energy: -184.969 Base-Backbone interact. energy: -0.274 local terms energy: -219.079386 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -49.299 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: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -614.541424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.541424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.541424 (E_RNA) where: Base-Base interactions energy: -410.444 where: short stacking energy: -177.594 Base-Backbone interact. energy: -0.950 local terms energy: -203.147445 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -568.481880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.481880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.481880 (E_RNA) where: Base-Base interactions energy: -362.487 where: short stacking energy: -186.148 Base-Backbone interact. energy: -1.986 local terms energy: -204.008753 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -497.614528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.614528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.614528 (E_RNA) where: Base-Base interactions energy: -313.712 where: short stacking energy: -151.449 Base-Backbone interact. energy: -1.323 local terms energy: -182.579975 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -338.512914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.512914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.512914 (E_RNA) where: Base-Base interactions energy: -181.568 where: short stacking energy: -102.157 Base-Backbone interact. energy: 0.990 local terms energy: -157.934332 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -16.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -323.637086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.637086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.637086 (E_RNA) where: Base-Base interactions energy: -178.883 where: short stacking energy: -96.676 Base-Backbone interact. energy: -1.698 local terms energy: -143.055852 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -228.425482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.425482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.425482 (E_RNA) where: Base-Base interactions energy: -81.822 where: short stacking energy: -68.620 Base-Backbone interact. energy: 0.100 local terms energy: -146.703393 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -6.891 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: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -782.511793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.511793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.511793 (E_RNA) where: Base-Base interactions energy: -530.132 where: short stacking energy: -222.261 Base-Backbone interact. energy: -1.728 local terms energy: -250.651341 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -66.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -757.846954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.846954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.846954 (E_RNA) where: Base-Base interactions energy: -511.097 where: short stacking energy: -231.824 Base-Backbone interact. energy: -0.181 local terms energy: -246.569176 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -71.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -716.335354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.335354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.335354 (E_RNA) where: Base-Base interactions energy: -492.231 where: short stacking energy: -209.557 Base-Backbone interact. energy: 1.551 local terms energy: -225.655358 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -61.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -656.466272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.466272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.466272 (E_RNA) where: Base-Base interactions energy: -441.065 where: short stacking energy: -190.142 Base-Backbone interact. energy: -1.424 local terms energy: -213.976860 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -58.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -616.942766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.942766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.942766 (E_RNA) where: Base-Base interactions energy: -391.752 where: short stacking energy: -200.636 Base-Backbone interact. energy: 1.271 local terms energy: -226.461661 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -51.847 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -63.006 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: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -528.020917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.020917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.020917 (E_RNA) where: Base-Base interactions energy: -349.136 where: short stacking energy: -151.058 Base-Backbone interact. energy: -0.132 local terms energy: -178.753448 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -499.773534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.773534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.773534 (E_RNA) where: Base-Base interactions energy: -301.866 where: short stacking energy: -156.843 Base-Backbone interact. energy: -0.896 local terms energy: -197.011400 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -37.655 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: 268 Temperature: 1.250000 Total energy: -349.559905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.559905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.559905 (E_RNA) where: Base-Base interactions energy: -191.156 where: short stacking energy: -108.769 Base-Backbone interact. energy: -0.527 local terms energy: -157.876932 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -20.197 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: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -345.873279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.873279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.873279 (E_RNA) where: Base-Base interactions energy: -204.003 where: short stacking energy: -100.296 Base-Backbone interact. energy: -0.414 local terms energy: -141.456007 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -12.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -202.136737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.136737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.136737 (E_RNA) where: Base-Base interactions energy: -79.821 where: short stacking energy: -55.931 Base-Backbone interact. energy: 0.677 local terms energy: -122.992595 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: 5.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -784.887110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.887110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.887110 (E_RNA) where: Base-Base interactions energy: -549.690 where: short stacking energy: -230.874 Base-Backbone interact. energy: -1.148 local terms energy: -234.049073 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -67.414 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: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -748.048536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.048536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.048536 (E_RNA) where: Base-Base interactions energy: -513.724 where: short stacking energy: -207.592 Base-Backbone interact. energy: -0.839 local terms energy: -233.485578 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -67.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -691.473888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.473888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.473888 (E_RNA) where: Base-Base interactions energy: -462.843 where: short stacking energy: -201.242 Base-Backbone interact. energy: -2.446 local terms energy: -226.185327 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -58.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -624.559184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.559184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.559184 (E_RNA) where: Base-Base interactions energy: -399.519 where: short stacking energy: -197.874 Base-Backbone interact. energy: -0.654 local terms energy: -224.386659 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -41.731 tors. eta vs tors. theta energy: -50.930 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: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -610.062059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.062059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.062059 (E_RNA) where: Base-Base interactions energy: -403.420 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.217 local terms energy: -206.425017 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -52.979 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -540.453727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.453727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.453727 (E_RNA) where: Base-Base interactions energy: -357.925 where: short stacking energy: -168.480 Base-Backbone interact. energy: 0.416 local terms energy: -182.944923 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -42.849 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: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -472.148394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.148394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.148394 (E_RNA) where: Base-Base interactions energy: -304.820 where: short stacking energy: -147.552 Base-Backbone interact. energy: 0.465 local terms energy: -167.792810 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -355.627806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.627806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.627806 (E_RNA) where: Base-Base interactions energy: -179.004 where: short stacking energy: -111.809 Base-Backbone interact. energy: 0.483 local terms energy: -177.106688 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -30.502 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: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -333.221890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.221890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.221890 (E_RNA) where: Base-Base interactions energy: -174.118 where: short stacking energy: -106.489 Base-Backbone interact. energy: 0.533 local terms energy: -159.637505 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -22.290 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: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -216.428412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.428412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.428412 (E_RNA) where: Base-Base interactions energy: -85.004 where: short stacking energy: -76.972 Base-Backbone interact. energy: -1.685 local terms energy: -129.739377 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -762.259242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.259242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.259242 (E_RNA) where: Base-Base interactions energy: -508.994 where: short stacking energy: -237.763 Base-Backbone interact. energy: -0.706 local terms energy: -252.559119 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -75.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -766.906482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.906482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.906482 (E_RNA) where: Base-Base interactions energy: -537.605 where: short stacking energy: -227.898 Base-Backbone interact. energy: -1.274 local terms energy: -228.027432 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -64.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -709.304678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.304678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.304678 (E_RNA) where: Base-Base interactions energy: -481.167 where: short stacking energy: -225.302 Base-Backbone interact. energy: -1.964 local terms energy: -226.172927 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -67.806 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: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -639.692599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.692599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.692599 (E_RNA) where: Base-Base interactions energy: -415.755 where: short stacking energy: -201.267 Base-Backbone interact. energy: -1.123 local terms energy: -222.814987 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -54.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -610.120971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.120971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.120971 (E_RNA) where: Base-Base interactions energy: -411.808 where: short stacking energy: -161.688 Base-Backbone interact. energy: -1.032 local terms energy: -197.281867 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -555.281012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.281012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.281012 (E_RNA) where: Base-Base interactions energy: -356.691 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.317 local terms energy: -198.273018 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -41.605 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: 270 Temperature: 1.200000 Total energy: -495.528844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.528844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.528844 (E_RNA) where: Base-Base interactions energy: -311.783 where: short stacking energy: -148.168 Base-Backbone interact. energy: -0.189 local terms energy: -183.556710 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -341.866190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.866190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.866190 (E_RNA) where: Base-Base interactions energy: -183.340 where: short stacking energy: -97.376 Base-Backbone interact. energy: -2.912 local terms energy: -155.614911 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -312.788024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.788024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.788024 (E_RNA) where: Base-Base interactions energy: -150.279 where: short stacking energy: -95.965 Base-Backbone interact. energy: -1.248 local terms energy: -161.261320 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -15.112 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: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -213.556608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.556608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.556608 (E_RNA) where: Base-Base interactions energy: -79.711 where: short stacking energy: -65.615 Base-Backbone interact. energy: 0.960 local terms energy: -134.805661 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -1.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -754.268767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.268767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.268767 (E_RNA) where: Base-Base interactions energy: -496.294 where: short stacking energy: -224.972 Base-Backbone interact. energy: -2.229 local terms energy: -255.745502 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -52.992 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -72.638 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: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -766.230990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.230990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.230990 (E_RNA) where: Base-Base interactions energy: -533.093 where: short stacking energy: -215.360 Base-Backbone interact. energy: -1.490 local terms energy: -231.648276 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -64.270 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: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -715.028772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.028772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.028772 (E_RNA) where: Base-Base interactions energy: -480.169 where: short stacking energy: -214.800 Base-Backbone interact. energy: -0.469 local terms energy: -234.391560 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -67.594 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: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -651.103461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.103461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.103461 (E_RNA) where: Base-Base interactions energy: -415.072 where: short stacking energy: -213.488 Base-Backbone interact. energy: -0.470 local terms energy: -235.560788 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -56.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -621.064256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.064256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.064256 (E_RNA) where: Base-Base interactions energy: -428.438 where: short stacking energy: -189.607 Base-Backbone interact. energy: -1.892 local terms energy: -190.734072 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -44.914 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: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -491.878473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.878473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.878473 (E_RNA) where: Base-Base interactions energy: -311.410 where: short stacking energy: -163.903 Base-Backbone interact. energy: -1.006 local terms energy: -179.462192 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -529.918870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.918870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.918870 (E_RNA) where: Base-Base interactions energy: -343.747 where: short stacking energy: -159.523 Base-Backbone interact. energy: -1.071 local terms energy: -185.100305 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -42.537 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: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -355.381253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.381253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.381253 (E_RNA) where: Base-Base interactions energy: -209.753 where: short stacking energy: -104.296 Base-Backbone interact. energy: -0.478 local terms energy: -145.149694 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -11.153 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: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -341.819127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.819127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.819127 (E_RNA) where: Base-Base interactions energy: -198.796 where: short stacking energy: -97.893 Base-Backbone interact. energy: 1.077 local terms energy: -144.100317 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -7.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -203.532510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.532510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.532510 (E_RNA) where: Base-Base interactions energy: -72.049 where: short stacking energy: -48.994 Base-Backbone interact. energy: -0.356 local terms energy: -131.127129 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: 4.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -770.626534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.626534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.626534 (E_RNA) where: Base-Base interactions energy: -513.738 where: short stacking energy: -239.084 Base-Backbone interact. energy: -1.004 local terms energy: -255.884084 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -76.182 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: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -753.639625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.639625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.639625 (E_RNA) where: Base-Base interactions energy: -518.519 where: short stacking energy: -208.591 Base-Backbone interact. energy: -1.558 local terms energy: -233.562151 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -60.007 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: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -711.320890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.320890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.320890 (E_RNA) where: Base-Base interactions energy: -484.119 where: short stacking energy: -219.287 Base-Backbone interact. energy: -0.612 local terms energy: -226.589166 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -64.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -640.690779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.690779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.690779 (E_RNA) where: Base-Base interactions energy: -424.164 where: short stacking energy: -190.953 Base-Backbone interact. energy: -0.320 local terms energy: -216.206450 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -634.653825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.653825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.653825 (E_RNA) where: Base-Base interactions energy: -422.861 where: short stacking energy: -175.972 Base-Backbone interact. energy: -1.658 local terms energy: -210.135201 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -524.598487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.598487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.598487 (E_RNA) where: Base-Base interactions energy: -312.100 where: short stacking energy: -152.213 Base-Backbone interact. energy: -1.080 local terms energy: -211.418409 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -493.668665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.668665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.668665 (E_RNA) where: Base-Base interactions energy: -324.334 where: short stacking energy: -135.186 Base-Backbone interact. energy: -2.075 local terms energy: -167.258974 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -354.621231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.621231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.621231 (E_RNA) where: Base-Base interactions energy: -201.796 where: short stacking energy: -97.400 Base-Backbone interact. energy: 2.049 local terms energy: -154.873916 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -13.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -217.970449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.970449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.970449 (E_RNA) where: Base-Base interactions energy: -75.657 where: short stacking energy: -70.430 Base-Backbone interact. energy: 1.859 local terms energy: -144.173339 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -3.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -329.328217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.328217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.328217 (E_RNA) where: Base-Base interactions energy: -191.068 where: short stacking energy: -92.864 Base-Backbone interact. energy: -0.403 local terms energy: -137.856385 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -9.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -778.943108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.943108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.943108 (E_RNA) where: Base-Base interactions energy: -512.048 where: short stacking energy: -247.090 Base-Backbone interact. energy: -1.364 local terms energy: -265.530490 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -75.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -769.889313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.889313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.889313 (E_RNA) where: Base-Base interactions energy: -546.169 where: short stacking energy: -241.379 Base-Backbone interact. energy: -0.946 local terms energy: -222.774165 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -64.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -704.937343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.937343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.937343 (E_RNA) where: Base-Base interactions energy: -470.451 where: short stacking energy: -211.673 Base-Backbone interact. energy: -1.133 local terms energy: -233.353007 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -56.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -658.188470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.188470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.188470 (E_RNA) where: Base-Base interactions energy: -424.907 where: short stacking energy: -216.496 Base-Backbone interact. energy: -0.503 local terms energy: -232.778654 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -61.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -619.440207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.440207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.440207 (E_RNA) where: Base-Base interactions energy: -422.675 where: short stacking energy: -184.750 Base-Backbone interact. energy: -1.362 local terms energy: -195.403162 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -587.302132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.302132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.302132 (E_RNA) where: Base-Base interactions energy: -398.017 where: short stacking energy: -204.385 Base-Backbone interact. energy: 0.149 local terms energy: -189.434073 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -39.499 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: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -495.895427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.895427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.895427 (E_RNA) where: Base-Base interactions energy: -304.629 where: short stacking energy: -139.770 Base-Backbone interact. energy: -0.019 local terms energy: -191.248163 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -38.119 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: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -357.179914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.179914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.179914 (E_RNA) where: Base-Base interactions energy: -207.237 where: short stacking energy: -95.920 Base-Backbone interact. energy: -1.558 local terms energy: -148.385143 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -12.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -212.240369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.240369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.240369 (E_RNA) where: Base-Base interactions energy: -82.872 where: short stacking energy: -80.635 Base-Backbone interact. energy: 1.760 local terms energy: -131.128008 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -24.364 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: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -323.042825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.042825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.042825 (E_RNA) where: Base-Base interactions energy: -182.978 where: short stacking energy: -87.657 Base-Backbone interact. energy: -0.617 local terms energy: -139.447018 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -20.264 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: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -770.998744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.998744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.998744 (E_RNA) where: Base-Base interactions energy: -522.406 where: short stacking energy: -216.578 Base-Backbone interact. energy: -1.096 local terms energy: -247.496779 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -69.094 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: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -759.549599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.549599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.549599 (E_RNA) where: Base-Base interactions energy: -519.122 where: short stacking energy: -246.984 Base-Backbone interact. energy: -0.536 local terms energy: -239.891894 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -73.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -711.549359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.549359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.549359 (E_RNA) where: Base-Base interactions energy: -468.631 where: short stacking energy: -220.280 Base-Backbone interact. energy: -0.400 local terms energy: -242.517896 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -64.619 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: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -666.813792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.813792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.813792 (E_RNA) where: Base-Base interactions energy: -442.818 where: short stacking energy: -220.592 Base-Backbone interact. energy: -0.984 local terms energy: -223.012291 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -59.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -605.051422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.051422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.051422 (E_RNA) where: Base-Base interactions energy: -404.243 where: short stacking energy: -178.622 Base-Backbone interact. energy: -1.359 local terms energy: -199.449887 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -56.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -605.070657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.070657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.070657 (E_RNA) where: Base-Base interactions energy: -396.796 where: short stacking energy: -187.353 Base-Backbone interact. energy: 2.417 local terms energy: -210.691417 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -506.447089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.447089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.447089 (E_RNA) where: Base-Base interactions energy: -314.714 where: short stacking energy: -148.715 Base-Backbone interact. energy: -0.107 local terms energy: -191.626209 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -364.970696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.970696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.970696 (E_RNA) where: Base-Base interactions energy: -216.139 where: short stacking energy: -126.553 Base-Backbone interact. energy: -0.684 local terms energy: -148.148412 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -16.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -321.878026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.878026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.878026 (E_RNA) where: Base-Base interactions energy: -164.271 where: short stacking energy: -77.613 Base-Backbone interact. energy: 1.568 local terms energy: -159.175446 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -17.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -191.602473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.602473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.602473 (E_RNA) where: Base-Base interactions energy: -68.215 where: short stacking energy: -63.185 Base-Backbone interact. energy: -0.898 local terms energy: -122.489380 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: 8.207 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: 275 Temperature: 0.900000 Total energy: -776.542991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.542991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.542991 (E_RNA) where: Base-Base interactions energy: -541.948 where: short stacking energy: -236.005 Base-Backbone interact. energy: -2.210 local terms energy: -232.384273 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -66.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -751.142454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.142454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.142454 (E_RNA) where: Base-Base interactions energy: -500.940 where: short stacking energy: -229.985 Base-Backbone interact. energy: -0.590 local terms energy: -249.612602 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -77.304 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: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -705.547343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.547343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.547343 (E_RNA) where: Base-Base interactions energy: -474.168 where: short stacking energy: -221.362 Base-Backbone interact. energy: -1.153 local terms energy: -230.226527 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -63.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -635.226314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.226314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.226314 (E_RNA) where: Base-Base interactions energy: -415.327 where: short stacking energy: -203.959 Base-Backbone interact. energy: -0.383 local terms energy: -219.516524 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -64.881 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: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -606.043099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.043099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.043099 (E_RNA) where: Base-Base interactions energy: -401.913 where: short stacking energy: -183.323 Base-Backbone interact. energy: -1.769 local terms energy: -202.361001 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -541.641152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.641152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.641152 (E_RNA) where: Base-Base interactions energy: -339.933 where: short stacking energy: -152.963 Base-Backbone interact. energy: -1.899 local terms energy: -199.809360 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -34.324 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: 275 Temperature: 1.200000 Total energy: -503.666376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.666376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.666376 (E_RNA) where: Base-Base interactions energy: -317.522 where: short stacking energy: -161.119 Base-Backbone interact. energy: -1.044 local terms energy: -185.100355 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -45.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -376.257139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.257139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.257139 (E_RNA) where: Base-Base interactions energy: -199.490 where: short stacking energy: -101.911 Base-Backbone interact. energy: 0.452 local terms energy: -177.219363 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -345.791577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.791577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.791577 (E_RNA) where: Base-Base interactions energy: -191.747 where: short stacking energy: -97.422 Base-Backbone interact. energy: 0.384 local terms energy: -154.428336 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -19.264 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: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -204.462289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.462289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.462289 (E_RNA) where: Base-Base interactions energy: -56.684 where: short stacking energy: -46.979 Base-Backbone interact. energy: -0.472 local terms energy: -147.306096 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -28.520 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: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -786.007029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.007029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.007029 (E_RNA) where: Base-Base interactions energy: -543.941 where: short stacking energy: -230.547 Base-Backbone interact. energy: -0.827 local terms energy: -241.239336 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -68.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -745.868262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.868262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.868262 (E_RNA) where: Base-Base interactions energy: -507.184 where: short stacking energy: -221.743 Base-Backbone interact. energy: -1.496 local terms energy: -237.187990 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -69.032 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: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -708.811398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.811398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.811398 (E_RNA) where: Base-Base interactions energy: -482.070 where: short stacking energy: -226.136 Base-Backbone interact. energy: -0.589 local terms energy: -226.152386 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -63.761 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: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -637.824726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.824726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.824726 (E_RNA) where: Base-Base interactions energy: -408.747 where: short stacking energy: -197.705 Base-Backbone interact. energy: -0.089 local terms energy: -228.989399 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -57.720 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: 276 Temperature: 1.100000 Total energy: -596.575559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.575559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.575559 (E_RNA) where: Base-Base interactions energy: -386.396 where: short stacking energy: -200.884 Base-Backbone interact. energy: 0.086 local terms energy: -210.265446 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -55.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -613.879185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.879185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.879185 (E_RNA) where: Base-Base interactions energy: -407.157 where: short stacking energy: -181.866 Base-Backbone interact. energy: -0.194 local terms energy: -206.527891 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -378.984643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.984643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.984643 (E_RNA) where: Base-Base interactions energy: -210.303 where: short stacking energy: -118.868 Base-Backbone interact. energy: 0.147 local terms energy: -168.828130 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -18.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -425.961572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.961572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.961572 (E_RNA) where: Base-Base interactions energy: -254.187 where: short stacking energy: -127.233 Base-Backbone interact. energy: -1.959 local terms energy: -169.814902 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -346.553839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.553839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.553839 (E_RNA) where: Base-Base interactions energy: -218.824 where: short stacking energy: -119.073 Base-Backbone interact. energy: 0.161 local terms energy: -127.890042 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -16.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -221.878057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.878057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.878057 (E_RNA) where: Base-Base interactions energy: -94.469 where: short stacking energy: -76.153 Base-Backbone interact. energy: 0.308 local terms energy: -127.716608 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: 1.674 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: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -779.605031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.605031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.605031 (E_RNA) where: Base-Base interactions energy: -533.549 where: short stacking energy: -226.185 Base-Backbone interact. energy: -1.765 local terms energy: -244.291033 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -72.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -735.103162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.103162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.103162 (E_RNA) where: Base-Base interactions energy: -491.894 where: short stacking energy: -228.042 Base-Backbone interact. energy: -0.214 local terms energy: -242.995277 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -55.862 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -64.010 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: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -705.964683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.964683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.964683 (E_RNA) where: Base-Base interactions energy: -472.810 where: short stacking energy: -220.146 Base-Backbone interact. energy: -0.332 local terms energy: -232.822864 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -71.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -638.601577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.601577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.601577 (E_RNA) where: Base-Base interactions energy: -414.366 where: short stacking energy: -200.005 Base-Backbone interact. energy: -0.531 local terms energy: -223.704323 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -55.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -615.658011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.658011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.658011 (E_RNA) where: Base-Base interactions energy: -403.875 where: short stacking energy: -173.365 Base-Backbone interact. energy: 0.013 local terms energy: -211.795513 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -51.592 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: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -630.861250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.861250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.861250 (E_RNA) where: Base-Base interactions energy: -413.996 where: short stacking energy: -181.129 Base-Backbone interact. energy: -0.871 local terms energy: -215.994175 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -49.627 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: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -421.878872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.878872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.878872 (E_RNA) where: Base-Base interactions energy: -244.807 where: short stacking energy: -114.693 Base-Backbone interact. energy: 0.611 local terms energy: -177.681887 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -26.149 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: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -476.666068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.666068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.666068 (E_RNA) where: Base-Base interactions energy: -300.860 where: short stacking energy: -147.395 Base-Backbone interact. energy: -0.279 local terms energy: -175.527485 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -31.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -305.770717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.770717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.770717 (E_RNA) where: Base-Base interactions energy: -174.584 where: short stacking energy: -98.518 Base-Backbone interact. energy: 7.334 local terms energy: -138.520281 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -6.098 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: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -222.752319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.752319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.752319 (E_RNA) where: Base-Base interactions energy: -96.425 where: short stacking energy: -63.775 Base-Backbone interact. energy: -0.598 local terms energy: -125.729132 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -3.940 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: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -780.068207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.068207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.068207 (E_RNA) where: Base-Base interactions energy: -516.754 where: short stacking energy: -223.986 Base-Backbone interact. energy: -1.005 local terms energy: -262.308857 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -72.555 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: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -724.422310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.422310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.422310 (E_RNA) where: Base-Base interactions energy: -465.024 where: short stacking energy: -218.521 Base-Backbone interact. energy: -2.670 local terms energy: -256.728164 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -57.158 flat angles P-C4'-P energy: -43.768 tors. eta vs tors. theta energy: -65.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -733.124902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.124902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.124902 (E_RNA) where: Base-Base interactions energy: -481.906 where: short stacking energy: -222.136 Base-Backbone interact. energy: -1.357 local terms energy: -249.861540 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -72.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -651.277517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.277517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.277517 (E_RNA) where: Base-Base interactions energy: -414.771 where: short stacking energy: -203.016 Base-Backbone interact. energy: -1.191 local terms energy: -235.316374 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -56.035 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -64.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -644.726448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.726448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.726448 (E_RNA) where: Base-Base interactions energy: -439.378 where: short stacking energy: -192.263 Base-Backbone interact. energy: 0.505 local terms energy: -205.853466 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -49.781 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: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -588.217973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.217973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.217973 (E_RNA) where: Base-Base interactions energy: -369.128 where: short stacking energy: -184.269 Base-Backbone interact. energy: -0.766 local terms energy: -218.324020 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -475.439574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.439574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.439574 (E_RNA) where: Base-Base interactions energy: -279.983 where: short stacking energy: -131.606 Base-Backbone interact. energy: -1.044 local terms energy: -194.413099 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -31.460 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: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -405.661306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.661306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.661306 (E_RNA) where: Base-Base interactions energy: -231.641 where: short stacking energy: -93.929 Base-Backbone interact. energy: -1.788 local terms energy: -172.232451 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -20.075 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: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -292.051516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.051516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.051516 (E_RNA) where: Base-Base interactions energy: -155.459 where: short stacking energy: -86.213 Base-Backbone interact. energy: 4.825 local terms energy: -141.417404 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -3.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -196.804918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.804918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.804918 (E_RNA) where: Base-Base interactions energy: -93.417 where: short stacking energy: -80.054 Base-Backbone interact. energy: 0.193 local terms energy: -103.581574 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -6.442 tors. eta vs tors. theta energy: 0.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -767.188888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.188888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.188888 (E_RNA) where: Base-Base interactions energy: -525.116 where: short stacking energy: -230.837 Base-Backbone interact. energy: -0.552 local terms energy: -241.520636 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -71.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -728.359827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.359827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.359827 (E_RNA) where: Base-Base interactions energy: -489.340 where: short stacking energy: -220.329 Base-Backbone interact. energy: -0.658 local terms energy: -238.362144 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -48.665 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -62.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -733.719057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.719057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.719057 (E_RNA) where: Base-Base interactions energy: -496.138 where: short stacking energy: -221.849 Base-Backbone interact. energy: -1.407 local terms energy: -236.174677 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -70.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -665.714091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.714091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.714091 (E_RNA) where: Base-Base interactions energy: -442.118 where: short stacking energy: -210.089 Base-Backbone interact. energy: -0.468 local terms energy: -223.128038 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -60.181 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: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -636.718447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.718447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.718447 (E_RNA) where: Base-Base interactions energy: -419.416 where: short stacking energy: -217.632 Base-Backbone interact. energy: -0.952 local terms energy: -216.350045 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -62.912 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: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -584.305593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.305593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.305593 (E_RNA) where: Base-Base interactions energy: -404.606 where: short stacking energy: -178.663 Base-Backbone interact. energy: 0.110 local terms energy: -179.808939 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -46.556 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: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -517.078699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.078699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.078699 (E_RNA) where: Base-Base interactions energy: -342.387 where: short stacking energy: -165.100 Base-Backbone interact. energy: 1.312 local terms energy: -176.004028 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -421.594284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.594284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.594284 (E_RNA) where: Base-Base interactions energy: -253.499 where: short stacking energy: -131.873 Base-Backbone interact. energy: 0.041 local terms energy: -168.136351 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -309.948051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.948051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.948051 (E_RNA) where: Base-Base interactions energy: -175.174 where: short stacking energy: -85.563 Base-Backbone interact. energy: -1.238 local terms energy: -133.535544 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: 2.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -212.608671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.608671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.608671 (E_RNA) where: Base-Base interactions energy: -77.099 where: short stacking energy: -74.148 Base-Backbone interact. energy: -0.816 local terms energy: -134.693432 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -20.513 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: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -768.165614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.165614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.165614 (E_RNA) where: Base-Base interactions energy: -519.135 where: short stacking energy: -228.576 Base-Backbone interact. energy: -0.959 local terms energy: -248.072183 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -68.327 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: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -767.487634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.487634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.487634 (E_RNA) where: Base-Base interactions energy: -518.923 where: short stacking energy: -231.271 Base-Backbone interact. energy: -1.360 local terms energy: -247.204193 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -67.841 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: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -708.541505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.541505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.541505 (E_RNA) where: Base-Base interactions energy: -480.070 where: short stacking energy: -215.318 Base-Backbone interact. energy: -1.471 local terms energy: -227.000677 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -70.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -654.360253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.360253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.360253 (E_RNA) where: Base-Base interactions energy: -432.154 where: short stacking energy: -199.584 Base-Backbone interact. energy: 0.583 local terms energy: -222.789244 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -52.270 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -56.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -613.669201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.669201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.669201 (E_RNA) where: Base-Base interactions energy: -404.615 where: short stacking energy: -188.435 Base-Backbone interact. energy: -0.893 local terms energy: -208.160629 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -57.307 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: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -596.699857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.699857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.699857 (E_RNA) where: Base-Base interactions energy: -400.424 where: short stacking energy: -189.844 Base-Backbone interact. energy: -0.476 local terms energy: -195.799938 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -53.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -492.716580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.716580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.716580 (E_RNA) where: Base-Base interactions energy: -307.920 where: short stacking energy: -138.804 Base-Backbone interact. energy: -1.257 local terms energy: -183.539857 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -27.528 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: 280 Temperature: 1.250000 Total energy: -412.650410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.650410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.650410 (E_RNA) where: Base-Base interactions energy: -258.278 where: short stacking energy: -130.778 Base-Backbone interact. energy: -0.100 local terms energy: -154.272409 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -19.643 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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -335.988219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.988219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.988219 (E_RNA) where: Base-Base interactions energy: -187.466 where: short stacking energy: -112.291 Base-Backbone interact. energy: -1.188 local terms energy: -147.333384 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -11.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -213.281536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.281536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.281536 (E_RNA) where: Base-Base interactions energy: -68.776 where: short stacking energy: -66.704 Base-Backbone interact. energy: 1.710 local terms energy: -146.215417 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -24.201 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: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -739.713969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.713969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.713969 (E_RNA) where: Base-Base interactions energy: -496.392 where: short stacking energy: -225.790 Base-Backbone interact. energy: -0.380 local terms energy: -242.941460 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -62.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -775.491765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.491765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.491765 (E_RNA) where: Base-Base interactions energy: -531.688 where: short stacking energy: -223.419 Base-Backbone interact. energy: -0.486 local terms energy: -243.317198 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -70.464 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: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -711.428090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.428090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.428090 (E_RNA) where: Base-Base interactions energy: -475.327 where: short stacking energy: -221.983 Base-Backbone interact. energy: -0.227 local terms energy: -235.874637 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -67.370 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: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -655.175194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.175194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.175194 (E_RNA) where: Base-Base interactions energy: -440.555 where: short stacking energy: -186.981 Base-Backbone interact. energy: -1.363 local terms energy: -213.256979 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -50.467 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: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -561.134622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.134622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.134622 (E_RNA) where: Base-Base interactions energy: -366.183 where: short stacking energy: -175.022 Base-Backbone interact. energy: -1.004 local terms energy: -193.948301 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -616.137417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.137417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.137417 (E_RNA) where: Base-Base interactions energy: -409.310 where: short stacking energy: -175.535 Base-Backbone interact. energy: -0.576 local terms energy: -206.251166 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -50.196 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: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -468.400553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.400553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.400553 (E_RNA) where: Base-Base interactions energy: -280.410 where: short stacking energy: -136.967 Base-Backbone interact. energy: -0.513 local terms energy: -187.477821 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -436.030873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.030873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.030873 (E_RNA) where: Base-Base interactions energy: -274.605 where: short stacking energy: -110.564 Base-Backbone interact. energy: -1.419 local terms energy: -160.007469 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -19.355 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: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -343.784600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.784600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.784600 (E_RNA) where: Base-Base interactions energy: -198.130 where: short stacking energy: -95.060 Base-Backbone interact. energy: -1.086 local terms energy: -144.569203 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -9.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -203.015829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.015829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.015829 (E_RNA) where: Base-Base interactions energy: -70.397 where: short stacking energy: -68.299 Base-Backbone interact. energy: -0.480 local terms energy: -132.138533 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: 7.702 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: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -777.407097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.407097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.407097 (E_RNA) where: Base-Base interactions energy: -526.071 where: short stacking energy: -225.724 Base-Backbone interact. energy: -2.673 local terms energy: -248.663227 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -37.842 tors. eta vs tors. theta energy: -65.619 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: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -723.888609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.888609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.888609 (E_RNA) where: Base-Base interactions energy: -493.028 where: short stacking energy: -228.055 Base-Backbone interact. energy: -0.249 local terms energy: -230.612039 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -64.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -682.815551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.815551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.815551 (E_RNA) where: Base-Base interactions energy: -458.353 where: short stacking energy: -200.869 Base-Backbone interact. energy: -1.407 local terms energy: -223.055616 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -53.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -702.308463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.308463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.308463 (E_RNA) where: Base-Base interactions energy: -465.845 where: short stacking energy: -203.369 Base-Backbone interact. energy: 0.381 local terms energy: -236.843736 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -63.493 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: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -654.296800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.296800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.296800 (E_RNA) where: Base-Base interactions energy: -442.252 where: short stacking energy: -201.471 Base-Backbone interact. energy: 0.214 local terms energy: -212.258424 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -65.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -585.572971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.572971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.572971 (E_RNA) where: Base-Base interactions energy: -387.932 where: short stacking energy: -181.246 Base-Backbone interact. energy: 0.510 local terms energy: -198.150716 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -38.597 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: 282 Temperature: 1.200000 Total energy: -484.533702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.533702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.533702 (E_RNA) where: Base-Base interactions energy: -303.894 where: short stacking energy: -154.410 Base-Backbone interact. energy: -2.182 local terms energy: -178.458131 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -424.109571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.109571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.109571 (E_RNA) where: Base-Base interactions energy: -246.359 where: short stacking energy: -124.094 Base-Backbone interact. energy: -0.639 local terms energy: -177.111510 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -209.308664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.308664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.308664 (E_RNA) where: Base-Base interactions energy: -70.048 where: short stacking energy: -64.756 Base-Backbone interact. energy: -0.893 local terms energy: -138.367223 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: 6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -339.154552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.154552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.154552 (E_RNA) where: Base-Base interactions energy: -187.957 where: short stacking energy: -109.821 Base-Backbone interact. energy: -0.695 local terms energy: -150.502225 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -11.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -767.021336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.021336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.021336 (E_RNA) where: Base-Base interactions energy: -539.163 where: short stacking energy: -236.139 Base-Backbone interact. energy: -1.219 local terms energy: -226.640016 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -52.718 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -63.199 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: 283 Temperature: 0.950000 Total energy: -723.348100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.348100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.348100 (E_RNA) where: Base-Base interactions energy: -490.967 where: short stacking energy: -219.304 Base-Backbone interact. energy: -0.977 local terms energy: -231.404308 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -66.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -703.788118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.788118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.788118 (E_RNA) where: Base-Base interactions energy: -468.352 where: short stacking energy: -211.529 Base-Backbone interact. energy: -0.724 local terms energy: -234.712501 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -51.610 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -52.960 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: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -693.284605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.284605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.284605 (E_RNA) where: Base-Base interactions energy: -461.654 where: short stacking energy: -193.757 Base-Backbone interact. energy: -1.471 local terms energy: -230.159463 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -55.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -624.019728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.019728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.019728 (E_RNA) where: Base-Base interactions energy: -419.308 where: short stacking energy: -180.464 Base-Backbone interact. energy: -2.780 local terms energy: -201.932065 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -49.653 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: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -600.258682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.258682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.258682 (E_RNA) where: Base-Base interactions energy: -406.159 where: short stacking energy: -203.346 Base-Backbone interact. energy: 0.723 local terms energy: -194.823079 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -58.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -505.809147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.809147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.809147 (E_RNA) where: Base-Base interactions energy: -326.546 where: short stacking energy: -160.858 Base-Backbone interact. energy: 0.695 local terms energy: -179.957934 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -415.644025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.644025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.644025 (E_RNA) where: Base-Base interactions energy: -241.931 where: short stacking energy: -125.939 Base-Backbone interact. energy: 0.459 local terms energy: -174.172703 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -22.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -241.522409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.522409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.522409 (E_RNA) where: Base-Base interactions energy: -84.560 where: short stacking energy: -84.215 Base-Backbone interact. energy: -0.438 local terms energy: -156.524495 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -25.888 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: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -341.538221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.538221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.538221 (E_RNA) where: Base-Base interactions energy: -169.744 where: short stacking energy: -119.194 Base-Backbone interact. energy: 1.052 local terms energy: -172.845579 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -29.543 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: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -791.588598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.588598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.588598 (E_RNA) where: Base-Base interactions energy: -534.825 where: short stacking energy: -232.388 Base-Backbone interact. energy: -1.520 local terms energy: -255.244325 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -40.641 tors. eta vs tors. theta energy: -69.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -728.691798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.691798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.691798 (E_RNA) where: Base-Base interactions energy: -486.672 where: short stacking energy: -225.089 Base-Backbone interact. energy: -0.860 local terms energy: -241.159480 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -54.330 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -64.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -720.236326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.236326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.236326 (E_RNA) where: Base-Base interactions energy: -495.435 where: short stacking energy: -221.255 Base-Backbone interact. energy: -0.431 local terms energy: -224.370793 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -62.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -659.204717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.204717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.204717 (E_RNA) where: Base-Base interactions energy: -454.671 where: short stacking energy: -193.561 Base-Backbone interact. energy: 2.634 local terms energy: -207.168350 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -627.744886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.744886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.744886 (E_RNA) where: Base-Base interactions energy: -423.853 where: short stacking energy: -206.970 Base-Backbone interact. energy: -0.750 local terms energy: -203.141676 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -54.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -644.626074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.626074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.626074 (E_RNA) where: Base-Base interactions energy: -420.416 where: short stacking energy: -198.658 Base-Backbone interact. energy: -0.986 local terms energy: -223.224326 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -62.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -504.610619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.610619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.610619 (E_RNA) where: Base-Base interactions energy: -325.874 where: short stacking energy: -147.897 Base-Backbone interact. energy: 1.549 local terms energy: -180.285693 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -31.711 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: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -418.503364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.503364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.503364 (E_RNA) where: Base-Base interactions energy: -245.905 where: short stacking energy: -127.523 Base-Backbone interact. energy: -0.329 local terms energy: -172.269772 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -22.771 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: 284 Temperature: 1.300000 Total energy: -299.498873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.498873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.498873 (E_RNA) where: Base-Base interactions energy: -158.625 where: short stacking energy: -81.072 Base-Backbone interact. energy: 0.757 local terms energy: -141.631491 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -28.305 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: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -217.083609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.083609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.083609 (E_RNA) where: Base-Base interactions energy: -67.396 where: short stacking energy: -59.310 Base-Backbone interact. energy: -0.440 local terms energy: -149.248030 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -6.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -785.805456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.805456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.805456 (E_RNA) where: Base-Base interactions energy: -542.895 where: short stacking energy: -233.612 Base-Backbone interact. energy: -1.784 local terms energy: -241.127107 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -65.127 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: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -735.631174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.631174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.631174 (E_RNA) where: Base-Base interactions energy: -499.249 where: short stacking energy: -206.858 Base-Backbone interact. energy: -1.661 local terms energy: -234.721109 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -63.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -713.002087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.002087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.002087 (E_RNA) where: Base-Base interactions energy: -477.777 where: short stacking energy: -219.293 Base-Backbone interact. energy: -0.222 local terms energy: -235.003778 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -64.936 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: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -676.675110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.675110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.675110 (E_RNA) where: Base-Base interactions energy: -461.654 where: short stacking energy: -220.891 Base-Backbone interact. energy: -0.388 local terms energy: -214.634003 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -60.673 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: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -635.672502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.672502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.672502 (E_RNA) where: Base-Base interactions energy: -419.933 where: short stacking energy: -182.827 Base-Backbone interact. energy: 1.431 local terms energy: -217.171050 where: bonds (distance) C4'-P energy: -51.854 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -53.656 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: 285 Temperature: 1.150000 Total energy: -629.959403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.959403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.959403 (E_RNA) where: Base-Base interactions energy: -411.428 where: short stacking energy: -191.083 Base-Backbone interact. energy: 2.808 local terms energy: -221.339141 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -42.332 tors. eta vs tors. theta energy: -52.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -503.390156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.390156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.390156 (E_RNA) where: Base-Base interactions energy: -326.756 where: short stacking energy: -155.329 Base-Backbone interact. energy: 0.374 local terms energy: -177.008656 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -405.744116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.744116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.744116 (E_RNA) where: Base-Base interactions energy: -255.478 where: short stacking energy: -121.869 Base-Backbone interact. energy: -0.065 local terms energy: -150.201110 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -21.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -327.305067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.305067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.305067 (E_RNA) where: Base-Base interactions energy: -172.801 where: short stacking energy: -90.934 Base-Backbone interact. energy: -1.183 local terms energy: -153.321297 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -30.620 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: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -199.793209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.793209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.793209 (E_RNA) where: Base-Base interactions energy: -60.530 where: short stacking energy: -56.863 Base-Backbone interact. energy: 1.325 local terms energy: -140.588240 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: 6.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -780.912983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.912983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.912983 (E_RNA) where: Base-Base interactions energy: -531.873 where: short stacking energy: -234.555 Base-Backbone interact. energy: -1.111 local terms energy: -247.928416 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -69.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -733.317991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.317991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.317991 (E_RNA) where: Base-Base interactions energy: -492.199 where: short stacking energy: -219.302 Base-Backbone interact. energy: -0.629 local terms energy: -240.489211 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -64.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -700.922252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.922252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.922252 (E_RNA) where: Base-Base interactions energy: -467.485 where: short stacking energy: -208.760 Base-Backbone interact. energy: -2.723 local terms energy: -230.714058 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -62.065 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: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -662.316692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.316692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.316692 (E_RNA) where: Base-Base interactions energy: -446.618 where: short stacking energy: -195.887 Base-Backbone interact. energy: -1.687 local terms energy: -214.012000 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -58.910 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: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -645.703281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.703281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.703281 (E_RNA) where: Base-Base interactions energy: -417.144 where: short stacking energy: -201.063 Base-Backbone interact. energy: -1.269 local terms energy: -227.290461 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -61.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -586.171721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.171721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.171721 (E_RNA) where: Base-Base interactions energy: -391.577 where: short stacking energy: -177.016 Base-Backbone interact. energy: -0.020 local terms energy: -194.574281 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -494.120328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.120328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.120328 (E_RNA) where: Base-Base interactions energy: -304.525 where: short stacking energy: -137.489 Base-Backbone interact. energy: -2.374 local terms energy: -187.222001 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -28.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -401.668024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.668024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.668024 (E_RNA) where: Base-Base interactions energy: -252.450 where: short stacking energy: -116.777 Base-Backbone interact. energy: 1.789 local terms energy: -151.006570 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -14.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -323.721568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.721568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.721568 (E_RNA) where: Base-Base interactions energy: -158.882 where: short stacking energy: -75.745 Base-Backbone interact. energy: -0.931 local terms energy: -163.908711 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -9.545 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: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -210.099709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.099709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.099709 (E_RNA) where: Base-Base interactions energy: -73.359 where: short stacking energy: -54.276 Base-Backbone interact. energy: -0.498 local terms energy: -136.242647 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -24.412 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: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -785.132025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.132025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.132025 (E_RNA) where: Base-Base interactions energy: -566.152 where: short stacking energy: -234.872 Base-Backbone interact. energy: -1.038 local terms energy: -217.942028 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -65.951 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: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -736.552178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.552178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.552178 (E_RNA) where: Base-Base interactions energy: -495.707 where: short stacking energy: -214.497 Base-Backbone interact. energy: -0.927 local terms energy: -239.917425 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -64.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -708.153008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.153008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.153008 (E_RNA) where: Base-Base interactions energy: -487.861 where: short stacking energy: -207.596 Base-Backbone interact. energy: -0.690 local terms energy: -219.602327 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -61.009 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: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -661.250435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.250435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.250435 (E_RNA) where: Base-Base interactions energy: -429.517 where: short stacking energy: -203.806 Base-Backbone interact. energy: -0.283 local terms energy: -231.450115 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -57.690 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: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -636.503725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.503725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.503725 (E_RNA) where: Base-Base interactions energy: -421.810 where: short stacking energy: -198.277 Base-Backbone interact. energy: -1.399 local terms energy: -213.294508 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -53.534 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: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -574.999197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.999197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.999197 (E_RNA) where: Base-Base interactions energy: -367.604 where: short stacking energy: -153.424 Base-Backbone interact. energy: -0.659 local terms energy: -206.735952 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -497.230770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.230770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.230770 (E_RNA) where: Base-Base interactions energy: -305.706 where: short stacking energy: -147.261 Base-Backbone interact. energy: 0.906 local terms energy: -192.431439 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -404.702547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.702547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.702547 (E_RNA) where: Base-Base interactions energy: -256.716 where: short stacking energy: -124.588 Base-Backbone interact. energy: -0.651 local terms energy: -147.335701 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -14.629 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: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -325.202971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.202971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.202971 (E_RNA) where: Base-Base interactions energy: -181.478 where: short stacking energy: -99.325 Base-Backbone interact. energy: -1.013 local terms energy: -142.712472 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -23.369 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: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -206.313600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.313600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.313600 (E_RNA) where: Base-Base interactions energy: -73.657 where: short stacking energy: -52.676 Base-Backbone interact. energy: -0.063 local terms energy: -132.593071 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -774.528664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.528664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.528664 (E_RNA) where: Base-Base interactions energy: -546.318 where: short stacking energy: -232.994 Base-Backbone interact. energy: -0.837 local terms energy: -227.373635 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -66.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -737.707043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.707043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.707043 (E_RNA) where: Base-Base interactions energy: -503.614 where: short stacking energy: -226.164 Base-Backbone interact. energy: -1.216 local terms energy: -232.877168 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -62.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -688.208628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.208628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.208628 (E_RNA) where: Base-Base interactions energy: -464.281 where: short stacking energy: -200.520 Base-Backbone interact. energy: -0.235 local terms energy: -223.693276 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -54.398 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: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -641.152701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.152701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.152701 (E_RNA) where: Base-Base interactions energy: -419.385 where: short stacking energy: -184.781 Base-Backbone interact. energy: -1.243 local terms energy: -220.524472 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -53.895 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -52.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -631.189682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.189682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.189682 (E_RNA) where: Base-Base interactions energy: -412.256 where: short stacking energy: -176.955 Base-Backbone interact. energy: -0.422 local terms energy: -218.511752 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -544.872074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.872074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.872074 (E_RNA) where: Base-Base interactions energy: -354.640 where: short stacking energy: -166.473 Base-Backbone interact. energy: -0.739 local terms energy: -189.493881 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -484.555219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.555219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.555219 (E_RNA) where: Base-Base interactions energy: -316.754 where: short stacking energy: -149.456 Base-Backbone interact. energy: 1.432 local terms energy: -169.233026 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -35.711 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: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -406.886985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.886985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.886985 (E_RNA) where: Base-Base interactions energy: -242.099 where: short stacking energy: -116.357 Base-Backbone interact. energy: -0.946 local terms energy: -163.841756 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -10.514 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: 288 Temperature: 1.300000 Total energy: -359.078757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.078757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.078757 (E_RNA) where: Base-Base interactions energy: -216.120 where: short stacking energy: -116.110 Base-Backbone interact. energy: 1.131 local terms energy: -144.089666 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -14.942 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: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -215.062230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.062230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.062230 (E_RNA) where: Base-Base interactions energy: -81.787 where: short stacking energy: -51.720 Base-Backbone interact. energy: -0.547 local terms energy: -132.728712 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: 4.185 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: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -774.120722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.120722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.120722 (E_RNA) where: Base-Base interactions energy: -527.628 where: short stacking energy: -229.476 Base-Backbone interact. energy: -2.392 local terms energy: -244.100569 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -55.116 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -62.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -717.820580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.820580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.820580 (E_RNA) where: Base-Base interactions energy: -489.929 where: short stacking energy: -205.273 Base-Backbone interact. energy: -0.759 local terms energy: -227.132769 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -60.327 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: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -721.632791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.632791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.632791 (E_RNA) where: Base-Base interactions energy: -482.097 where: short stacking energy: -223.704 Base-Backbone interact. energy: -0.792 local terms energy: -238.744024 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -64.220 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: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -685.907488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.907488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.907488 (E_RNA) where: Base-Base interactions energy: -454.629 where: short stacking energy: -211.274 Base-Backbone interact. energy: -0.770 local terms energy: -230.508514 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -57.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -623.298294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.298294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.298294 (E_RNA) where: Base-Base interactions energy: -413.047 where: short stacking energy: -196.956 Base-Backbone interact. energy: -2.191 local terms energy: -208.059802 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -584.972306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.972306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.972306 (E_RNA) where: Base-Base interactions energy: -389.029 where: short stacking energy: -186.470 Base-Backbone interact. energy: -0.717 local terms energy: -195.226332 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -457.019247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.019247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.019247 (E_RNA) where: Base-Base interactions energy: -276.857 where: short stacking energy: -138.480 Base-Backbone interact. energy: 0.296 local terms energy: -180.458703 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -43.637 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: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -411.969454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.969454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.969454 (E_RNA) where: Base-Base interactions energy: -246.011 where: short stacking energy: -114.471 Base-Backbone interact. energy: -1.542 local terms energy: -164.416570 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -21.027 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: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -353.104549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.104549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.104549 (E_RNA) where: Base-Base interactions energy: -197.454 where: short stacking energy: -106.567 Base-Backbone interact. energy: -2.148 local terms energy: -153.503356 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -227.237520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.237520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.237520 (E_RNA) where: Base-Base interactions energy: -82.275 where: short stacking energy: -75.549 Base-Backbone interact. energy: 1.522 local terms energy: -146.484996 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -6.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -780.445527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.445527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.445527 (E_RNA) where: Base-Base interactions energy: -535.150 where: short stacking energy: -226.249 Base-Backbone interact. energy: 0.091 local terms energy: -245.386251 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -64.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -715.664773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.664773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.664773 (E_RNA) where: Base-Base interactions energy: -495.185 where: short stacking energy: -209.489 Base-Backbone interact. energy: -0.375 local terms energy: -220.104845 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -58.929 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: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -692.117212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.117212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.117212 (E_RNA) where: Base-Base interactions energy: -455.759 where: short stacking energy: -207.554 Base-Backbone interact. energy: -0.971 local terms energy: -235.386752 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -38.625 tors. eta vs tors. theta energy: -62.038 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: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -638.115804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.115804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.115804 (E_RNA) where: Base-Base interactions energy: -423.918 where: short stacking energy: -191.456 Base-Backbone interact. energy: -0.404 local terms energy: -213.794323 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -614.502941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.502941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.502941 (E_RNA) where: Base-Base interactions energy: -418.721 where: short stacking energy: -187.647 Base-Backbone interact. energy: -2.040 local terms energy: -193.742523 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -55.289 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: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -593.773608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.773608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.773608 (E_RNA) where: Base-Base interactions energy: -376.087 where: short stacking energy: -156.065 Base-Backbone interact. energy: -1.167 local terms energy: -216.520523 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -53.615 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -51.052 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: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -449.954289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.954289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.954289 (E_RNA) where: Base-Base interactions energy: -273.334 where: short stacking energy: -152.200 Base-Backbone interact. energy: -1.354 local terms energy: -175.266162 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -423.651213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.651213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.651213 (E_RNA) where: Base-Base interactions energy: -254.622 where: short stacking energy: -118.122 Base-Backbone interact. energy: -1.443 local terms energy: -167.586004 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -25.852 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: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -308.314516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.314516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.314516 (E_RNA) where: Base-Base interactions energy: -165.525 where: short stacking energy: -93.920 Base-Backbone interact. energy: -0.491 local terms energy: -142.299010 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -20.612 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: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -206.242411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.242411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.242411 (E_RNA) where: Base-Base interactions energy: -89.168 where: short stacking energy: -83.516 Base-Backbone interact. energy: 0.115 local terms energy: -117.189229 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -777.356107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.356107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.356107 (E_RNA) where: Base-Base interactions energy: -543.087 where: short stacking energy: -228.501 Base-Backbone interact. energy: -1.631 local terms energy: -232.637961 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -63.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -722.606886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.606886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.606886 (E_RNA) where: Base-Base interactions energy: -498.229 where: short stacking energy: -225.625 Base-Backbone interact. energy: -2.218 local terms energy: -222.159857 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -59.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -724.853564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.853564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.853564 (E_RNA) where: Base-Base interactions energy: -486.961 where: short stacking energy: -210.654 Base-Backbone interact. energy: -1.529 local terms energy: -236.364130 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -63.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -647.468909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.468909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.468909 (E_RNA) where: Base-Base interactions energy: -447.491 where: short stacking energy: -181.224 Base-Backbone interact. energy: -2.750 local terms energy: -197.228106 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -49.291 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: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -600.848560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.848560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.848560 (E_RNA) where: Base-Base interactions energy: -398.867 where: short stacking energy: -188.440 Base-Backbone interact. energy: -0.084 local terms energy: -201.897920 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -507.597536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.597536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.597536 (E_RNA) where: Base-Base interactions energy: -320.879 where: short stacking energy: -172.627 Base-Backbone interact. energy: 0.045 local terms energy: -186.763038 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -552.684573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.684573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.684573 (E_RNA) where: Base-Base interactions energy: -363.305 where: short stacking energy: -146.879 Base-Backbone interact. energy: 0.671 local terms energy: -190.050074 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -33.261 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: 291 Temperature: 1.250000 Total energy: -438.411322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.411322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.411322 (E_RNA) where: Base-Base interactions energy: -255.408 where: short stacking energy: -131.938 Base-Backbone interact. energy: -0.318 local terms energy: -182.684884 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -29.677 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: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -341.298043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.298043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.298043 (E_RNA) where: Base-Base interactions energy: -200.593 where: short stacking energy: -97.218 Base-Backbone interact. energy: -0.356 local terms energy: -140.349616 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -18.617 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: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -204.499460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.499460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.499460 (E_RNA) where: Base-Base interactions energy: -94.292 where: short stacking energy: -70.377 Base-Backbone interact. energy: -0.572 local terms energy: -109.635749 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: 11.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -783.876890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.876890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.876890 (E_RNA) where: Base-Base interactions energy: -548.437 where: short stacking energy: -233.388 Base-Backbone interact. energy: -1.142 local terms energy: -234.297761 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -66.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -718.971485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.971485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.971485 (E_RNA) where: Base-Base interactions energy: -487.097 where: short stacking energy: -219.717 Base-Backbone interact. energy: -0.082 local terms energy: -231.792234 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -66.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -718.193370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.193370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.193370 (E_RNA) where: Base-Base interactions energy: -469.591 where: short stacking energy: -193.516 Base-Backbone interact. energy: -1.709 local terms energy: -246.893940 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -60.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -610.637938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.637938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.637938 (E_RNA) where: Base-Base interactions energy: -389.416 where: short stacking energy: -201.056 Base-Backbone interact. energy: -1.367 local terms energy: -219.855021 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -56.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -618.461728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.461728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.461728 (E_RNA) where: Base-Base interactions energy: -401.385 where: short stacking energy: -194.089 Base-Backbone interact. energy: -0.689 local terms energy: -216.387122 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -54.730 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: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -498.033297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.033297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.033297 (E_RNA) where: Base-Base interactions energy: -306.280 where: short stacking energy: -152.326 Base-Backbone interact. energy: 2.740 local terms energy: -194.493534 where: bonds (distance) C4'-P energy: -34.297 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -42.622 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: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -561.660031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.660031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.660031 (E_RNA) where: Base-Base interactions energy: -371.790 where: short stacking energy: -173.796 Base-Backbone interact. energy: -0.476 local terms energy: -189.393904 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -420.724307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.724307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.724307 (E_RNA) where: Base-Base interactions energy: -241.224 where: short stacking energy: -131.481 Base-Backbone interact. energy: -0.708 local terms energy: -178.792465 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -24.085 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: 292 Temperature: 1.300000 Total energy: -357.042818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.042818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.042818 (E_RNA) where: Base-Base interactions energy: -208.038 where: short stacking energy: -98.219 Base-Backbone interact. energy: -0.982 local terms energy: -148.022498 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -17.238 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: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -205.560707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.560707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.560707 (E_RNA) where: Base-Base interactions energy: -69.487 where: short stacking energy: -65.460 Base-Backbone interact. energy: -0.395 local terms energy: -135.679195 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: 0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -800.890576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.890576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.890576 (E_RNA) where: Base-Base interactions energy: -569.234 where: short stacking energy: -238.674 Base-Backbone interact. energy: -0.789 local terms energy: -230.867444 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -56.055 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -64.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -752.670477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.670477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.670477 (E_RNA) where: Base-Base interactions energy: -507.234 where: short stacking energy: -233.962 Base-Backbone interact. energy: -0.424 local terms energy: -245.011741 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -71.453 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: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -712.177253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.177253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.177253 (E_RNA) where: Base-Base interactions energy: -489.551 where: short stacking energy: -212.239 Base-Backbone interact. energy: -2.048 local terms energy: -220.578908 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -58.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -658.094060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.094060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.094060 (E_RNA) where: Base-Base interactions energy: -439.884 where: short stacking energy: -217.289 Base-Backbone interact. energy: -0.813 local terms energy: -217.397069 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -60.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -616.513795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.513795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.513795 (E_RNA) where: Base-Base interactions energy: -400.350 where: short stacking energy: -194.312 Base-Backbone interact. energy: -1.438 local terms energy: -214.725726 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -59.829 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: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -579.532258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.532258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.532258 (E_RNA) where: Base-Base interactions energy: -379.541 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.683 local terms energy: -199.308587 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -505.835138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.835138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.835138 (E_RNA) where: Base-Base interactions energy: -318.629 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.666 local terms energy: -186.539650 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -37.614 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: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -461.263271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.263271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.263271 (E_RNA) where: Base-Base interactions energy: -301.734 where: short stacking energy: -147.744 Base-Backbone interact. energy: -1.680 local terms energy: -157.849306 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -29.945 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: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -371.515530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.515530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.515530 (E_RNA) where: Base-Base interactions energy: -225.769 where: short stacking energy: -104.659 Base-Backbone interact. energy: -0.782 local terms energy: -144.964865 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -19.783 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: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -216.051976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.051976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.051976 (E_RNA) where: Base-Base interactions energy: -93.547 where: short stacking energy: -67.168 Base-Backbone interact. energy: -0.838 local terms energy: -121.667124 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: 3.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -784.884216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.884216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.884216 (E_RNA) where: Base-Base interactions energy: -551.367 where: short stacking energy: -228.363 Base-Backbone interact. energy: -0.794 local terms energy: -232.723145 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -64.924 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: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -751.685495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.685495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.685495 (E_RNA) where: Base-Base interactions energy: -500.368 where: short stacking energy: -235.568 Base-Backbone interact. energy: -0.898 local terms energy: -250.419890 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -69.789 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: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -710.299729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.299729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.299729 (E_RNA) where: Base-Base interactions energy: -492.739 where: short stacking energy: -205.903 Base-Backbone interact. energy: -1.516 local terms energy: -216.045478 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -63.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -664.384273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.384273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.384273 (E_RNA) where: Base-Base interactions energy: -427.214 where: short stacking energy: -208.463 Base-Backbone interact. energy: -0.121 local terms energy: -237.048648 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -57.712 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: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -596.609619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.609619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.609619 (E_RNA) where: Base-Base interactions energy: -395.271 where: short stacking energy: -188.133 Base-Backbone interact. energy: -2.175 local terms energy: -199.164080 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -53.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -572.937258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.937258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.937258 (E_RNA) where: Base-Base interactions energy: -380.326 where: short stacking energy: -171.128 Base-Backbone interact. energy: 2.036 local terms energy: -194.647273 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -518.947660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.947660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.947660 (E_RNA) where: Base-Base interactions energy: -334.020 where: short stacking energy: -145.772 Base-Backbone interact. energy: -2.434 local terms energy: -182.493627 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -398.312555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.312555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.312555 (E_RNA) where: Base-Base interactions energy: -234.199 where: short stacking energy: -107.160 Base-Backbone interact. energy: -1.173 local terms energy: -162.940407 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -14.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -371.596284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.596284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.596284 (E_RNA) where: Base-Base interactions energy: -210.844 where: short stacking energy: -112.077 Base-Backbone interact. energy: 0.873 local terms energy: -161.624954 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -17.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -202.348585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.348585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.348585 (E_RNA) where: Base-Base interactions energy: -70.084 where: short stacking energy: -64.920 Base-Backbone interact. energy: 0.184 local terms energy: -132.447975 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -7.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -791.783030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.783030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.783030 (E_RNA) where: Base-Base interactions energy: -560.262 where: short stacking energy: -238.029 Base-Backbone interact. energy: -0.854 local terms energy: -230.666294 where: bonds (distance) C4'-P energy: -50.338 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -66.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -740.798212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.798212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.798212 (E_RNA) where: Base-Base interactions energy: -501.741 where: short stacking energy: -216.443 Base-Backbone interact. energy: 0.697 local terms energy: -239.754875 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -68.789 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: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -710.955052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.955052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.955052 (E_RNA) where: Base-Base interactions energy: -485.609 where: short stacking energy: -210.891 Base-Backbone interact. energy: -2.076 local terms energy: -223.270312 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -638.322296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.322296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.322296 (E_RNA) where: Base-Base interactions energy: -428.284 where: short stacking energy: -195.796 Base-Backbone interact. energy: 1.756 local terms energy: -211.794199 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -53.812 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: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -628.038135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.038135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.038135 (E_RNA) where: Base-Base interactions energy: -421.775 where: short stacking energy: -191.387 Base-Backbone interact. energy: -0.519 local terms energy: -205.744076 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -54.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -508.212856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.212856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.212856 (E_RNA) where: Base-Base interactions energy: -316.514 where: short stacking energy: -142.380 Base-Backbone interact. energy: -2.232 local terms energy: -189.466987 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -555.975977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.975977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.975977 (E_RNA) where: Base-Base interactions energy: -360.357 where: short stacking energy: -170.114 Base-Backbone interact. energy: 2.591 local terms energy: -198.209796 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -381.533512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.533512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.533512 (E_RNA) where: Base-Base interactions energy: -213.782 where: short stacking energy: -101.834 Base-Backbone interact. energy: 1.233 local terms energy: -168.984381 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -18.567 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: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -354.166483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.166483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.166483 (E_RNA) where: Base-Base interactions energy: -192.146 where: short stacking energy: -103.314 Base-Backbone interact. energy: -0.122 local terms energy: -161.898812 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -22.525 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: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -217.244188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.244188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.244188 (E_RNA) where: Base-Base interactions energy: -97.604 where: short stacking energy: -72.371 Base-Backbone interact. energy: -3.159 local terms energy: -116.480965 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: 3.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -767.404255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.404255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.404255 (E_RNA) where: Base-Base interactions energy: -527.707 where: short stacking energy: -217.031 Base-Backbone interact. energy: 1.074 local terms energy: -240.771297 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -53.264 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -60.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -753.055994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.055994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.055994 (E_RNA) where: Base-Base interactions energy: -503.741 where: short stacking energy: -224.056 Base-Backbone interact. energy: -1.821 local terms energy: -247.493853 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -55.473 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -66.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -696.931799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.931799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.931799 (E_RNA) where: Base-Base interactions energy: -471.716 where: short stacking energy: -204.093 Base-Backbone interact. energy: 1.342 local terms energy: -226.558200 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -56.231 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: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -652.481285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.481285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.481285 (E_RNA) where: Base-Base interactions energy: -428.717 where: short stacking energy: -191.367 Base-Backbone interact. energy: -0.551 local terms energy: -223.213629 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -54.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -649.335100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.335100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.335100 (E_RNA) where: Base-Base interactions energy: -432.858 where: short stacking energy: -199.334 Base-Backbone interact. energy: -0.813 local terms energy: -215.664483 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -55.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -483.713644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.713644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.713644 (E_RNA) where: Base-Base interactions energy: -294.933 where: short stacking energy: -147.475 Base-Backbone interact. energy: -0.678 local terms energy: -188.102968 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -25.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -568.438075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.438075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.438075 (E_RNA) where: Base-Base interactions energy: -377.538 where: short stacking energy: -180.555 Base-Backbone interact. energy: -0.316 local terms energy: -190.583651 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -48.292 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: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -391.405917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.405917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.405917 (E_RNA) where: Base-Base interactions energy: -230.095 where: short stacking energy: -117.186 Base-Backbone interact. energy: 0.899 local terms energy: -162.209424 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -339.032549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.032549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.032549 (E_RNA) where: Base-Base interactions energy: -195.860 where: short stacking energy: -106.438 Base-Backbone interact. energy: -0.176 local terms energy: -142.996067 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -27.190 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: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -193.531243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.531243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.531243 (E_RNA) where: Base-Base interactions energy: -69.762 where: short stacking energy: -63.539 Base-Backbone interact. energy: -1.379 local terms energy: -122.390662 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: 7.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -752.276774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.276774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.276774 (E_RNA) where: Base-Base interactions energy: -513.333 where: short stacking energy: -223.515 Base-Backbone interact. energy: -0.772 local terms energy: -238.170915 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -57.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -749.875447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.875447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.875447 (E_RNA) where: Base-Base interactions energy: -496.507 where: short stacking energy: -225.861 Base-Backbone interact. energy: -1.151 local terms energy: -252.218022 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -71.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -695.246754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.246754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.246754 (E_RNA) where: Base-Base interactions energy: -469.710 where: short stacking energy: -199.279 Base-Backbone interact. energy: 2.452 local terms energy: -227.987905 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -61.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -658.809938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.809938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.809938 (E_RNA) where: Base-Base interactions energy: -427.059 where: short stacking energy: -209.438 Base-Backbone interact. energy: -0.191 local terms energy: -231.559639 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -61.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -622.234975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.234975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.234975 (E_RNA) where: Base-Base interactions energy: -409.063 where: short stacking energy: -199.826 Base-Backbone interact. energy: -1.251 local terms energy: -211.920579 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -55.041 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: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -566.957593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.957593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.957593 (E_RNA) where: Base-Base interactions energy: -381.134 where: short stacking energy: -181.057 Base-Backbone interact. energy: -2.751 local terms energy: -183.072482 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -34.414 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: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -496.975550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.975550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.975550 (E_RNA) where: Base-Base interactions energy: -309.771 where: short stacking energy: -162.128 Base-Backbone interact. energy: -1.804 local terms energy: -185.400130 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -351.724439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.724439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.724439 (E_RNA) where: Base-Base interactions energy: -184.991 where: short stacking energy: -98.235 Base-Backbone interact. energy: 0.245 local terms energy: -166.978429 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -20.853 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: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -394.803071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.803071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.803071 (E_RNA) where: Base-Base interactions energy: -231.851 where: short stacking energy: -130.737 Base-Backbone interact. energy: -0.467 local terms energy: -162.485307 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -210.942339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.942339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.942339 (E_RNA) where: Base-Base interactions energy: -79.373 where: short stacking energy: -74.752 Base-Backbone interact. energy: 0.477 local terms energy: -132.046756 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -21.254 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: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -773.026499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.026499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.026499 (E_RNA) where: Base-Base interactions energy: -524.640 where: short stacking energy: -230.598 Base-Backbone interact. energy: -0.284 local terms energy: -248.102532 where: bonds (distance) C4'-P energy: -53.323 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -62.571 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: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -756.598285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.598285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.598285 (E_RNA) where: Base-Base interactions energy: -522.048 where: short stacking energy: -238.584 Base-Backbone interact. energy: -0.502 local terms energy: -234.048077 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -64.895 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: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -721.187917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.187917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.187917 (E_RNA) where: Base-Base interactions energy: -482.726 where: short stacking energy: -195.691 Base-Backbone interact. energy: -1.560 local terms energy: -236.901987 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -56.595 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: -673.829178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.829178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.829178 (E_RNA) where: Base-Base interactions energy: -449.873 where: short stacking energy: -216.641 Base-Backbone interact. energy: -0.515 local terms energy: -223.441230 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -58.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -638.326916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.326916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.326916 (E_RNA) where: Base-Base interactions energy: -414.414 where: short stacking energy: -196.668 Base-Backbone interact. energy: -0.988 local terms energy: -222.925549 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -57.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -556.962670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.962670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.962670 (E_RNA) where: Base-Base interactions energy: -367.923 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.461 local terms energy: -188.578389 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -34.087 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: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -475.732846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.732846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.732846 (E_RNA) where: Base-Base interactions energy: -278.168 where: short stacking energy: -148.233 Base-Backbone interact. energy: -0.664 local terms energy: -196.901619 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -30.916 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: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -363.252339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.252339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.252339 (E_RNA) where: Base-Base interactions energy: -220.873 where: short stacking energy: -116.587 Base-Backbone interact. energy: -0.284 local terms energy: -142.094849 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -21.993 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: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -328.988598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.988598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.988598 (E_RNA) where: Base-Base interactions energy: -185.230 where: short stacking energy: -92.895 Base-Backbone interact. energy: 1.083 local terms energy: -144.841485 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -15.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -201.215489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.215489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.215489 (E_RNA) where: Base-Base interactions energy: -64.487 where: short stacking energy: -55.654 Base-Backbone interact. energy: 0.762 local terms energy: -137.490733 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: 9.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -765.587009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.587009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.587009 (E_RNA) where: Base-Base interactions energy: -518.447 where: short stacking energy: -214.957 Base-Backbone interact. energy: -0.475 local terms energy: -246.665249 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -54.260 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -61.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -711.028315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.028315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.028315 (E_RNA) where: Base-Base interactions energy: -490.742 where: short stacking energy: -209.851 Base-Backbone interact. energy: -1.990 local terms energy: -218.296533 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -54.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -717.533226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.533226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.533226 (E_RNA) where: Base-Base interactions energy: -487.358 where: short stacking energy: -199.826 Base-Backbone interact. energy: -0.789 local terms energy: -229.386767 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -61.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -665.325909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.325909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.325909 (E_RNA) where: Base-Base interactions energy: -432.825 where: short stacking energy: -209.754 Base-Backbone interact. energy: -0.826 local terms energy: -231.675286 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -59.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -641.162098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.162098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.162098 (E_RNA) where: Base-Base interactions energy: -424.229 where: short stacking energy: -177.964 Base-Backbone interact. energy: 2.363 local terms energy: -219.296646 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -56.082 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: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -569.487382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.487382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.487382 (E_RNA) where: Base-Base interactions energy: -379.675 where: short stacking energy: -170.588 Base-Backbone interact. energy: -1.334 local terms energy: -188.477576 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -463.733669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.733669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.733669 (E_RNA) where: Base-Base interactions energy: -282.881 where: short stacking energy: -140.787 Base-Backbone interact. energy: -0.071 local terms energy: -180.781750 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -29.131 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: 299 Temperature: 1.250000 Total energy: -372.752631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.752631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.752631 (E_RNA) where: Base-Base interactions energy: -216.417 where: short stacking energy: -110.966 Base-Backbone interact. energy: 0.034 local terms energy: -156.369255 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -14.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -351.655211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.655211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.655211 (E_RNA) where: Base-Base interactions energy: -186.245 where: short stacking energy: -112.997 Base-Backbone interact. energy: 2.719 local terms energy: -168.128858 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -15.051 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: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -218.435223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.435223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.435223 (E_RNA) where: Base-Base interactions energy: -94.019 where: short stacking energy: -79.846 Base-Backbone interact. energy: 1.759 local terms energy: -126.175281 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -764.127472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.127472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.127472 (E_RNA) where: Base-Base interactions energy: -524.699 where: short stacking energy: -221.070 Base-Backbone interact. energy: 1.061 local terms energy: -240.490101 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -62.515 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: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -730.437616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.437616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.437616 (E_RNA) where: Base-Base interactions energy: -495.171 where: short stacking energy: -204.643 Base-Backbone interact. energy: -3.482 local terms energy: -231.784393 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -48.507 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -56.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -733.554055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.554055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.554055 (E_RNA) where: Base-Base interactions energy: -490.337 where: short stacking energy: -230.262 Base-Backbone interact. energy: -0.117 local terms energy: -243.099777 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -38.781 tors. eta vs tors. theta energy: -72.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -658.208903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.208903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.208903 (E_RNA) where: Base-Base interactions energy: -427.124 where: short stacking energy: -216.203 Base-Backbone interact. energy: -0.194 local terms energy: -230.890726 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -57.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -628.565436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.565436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.565436 (E_RNA) where: Base-Base interactions energy: -425.149 where: short stacking energy: -199.577 Base-Backbone interact. energy: -1.996 local terms energy: -201.420143 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -56.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -607.305216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.305216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.305216 (E_RNA) where: Base-Base interactions energy: -406.139 where: short stacking energy: -201.027 Base-Backbone interact. energy: -2.385 local terms energy: -198.780929 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -482.408004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.408004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.408004 (E_RNA) where: Base-Base interactions energy: -303.695 where: short stacking energy: -154.218 Base-Backbone interact. energy: -0.289 local terms energy: -178.424491 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -363.695038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.695038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.695038 (E_RNA) where: Base-Base interactions energy: -206.423 where: short stacking energy: -116.432 Base-Backbone interact. energy: -0.525 local terms energy: -156.746529 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -22.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -344.118549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.118549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.118549 (E_RNA) where: Base-Base interactions energy: -201.664 where: short stacking energy: -113.917 Base-Backbone interact. energy: -0.855 local terms energy: -141.598913 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -19.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -207.374913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.374913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.374913 (E_RNA) where: Base-Base interactions energy: -85.326 where: short stacking energy: -79.586 Base-Backbone interact. energy: -0.265 local terms energy: -121.783497 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -0.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -766.145330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.145330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.145330 (E_RNA) where: Base-Base interactions energy: -517.244 where: short stacking energy: -229.251 Base-Backbone interact. energy: -0.010 local terms energy: -248.891744 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -53.063 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -64.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -748.356358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.356358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.356358 (E_RNA) where: Base-Base interactions energy: -491.330 where: short stacking energy: -233.313 Base-Backbone interact. energy: -0.298 local terms energy: -256.728988 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -75.875 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: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -707.855619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.855619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.855619 (E_RNA) where: Base-Base interactions energy: -489.677 where: short stacking energy: -189.285 Base-Backbone interact. energy: -0.352 local terms energy: -217.826086 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -51.439 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: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -652.466016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.466016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.466016 (E_RNA) where: Base-Base interactions energy: -435.606 where: short stacking energy: -218.451 Base-Backbone interact. energy: -1.181 local terms energy: -215.678878 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -58.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -641.683516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.683516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.683516 (E_RNA) where: Base-Base interactions energy: -417.569 where: short stacking energy: -187.667 Base-Backbone interact. energy: 1.949 local terms energy: -226.063150 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -59.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -612.538242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.538242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.538242 (E_RNA) where: Base-Base interactions energy: -406.588 where: short stacking energy: -181.369 Base-Backbone interact. energy: 3.872 local terms energy: -209.822669 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -46.740 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: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -484.907821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.907821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.907821 (E_RNA) where: Base-Base interactions energy: -288.021 where: short stacking energy: -143.641 Base-Backbone interact. energy: -0.274 local terms energy: -196.612802 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -378.493819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.493819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.493819 (E_RNA) where: Base-Base interactions energy: -215.989 where: short stacking energy: -109.104 Base-Backbone interact. energy: -1.301 local terms energy: -161.203565 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -25.856 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: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -332.295493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.295493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.295493 (E_RNA) where: Base-Base interactions energy: -194.180 where: short stacking energy: -96.408 Base-Backbone interact. energy: -0.647 local terms energy: -137.468556 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -12.652 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: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -233.880691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.880691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.880691 (E_RNA) where: Base-Base interactions energy: -109.612 where: short stacking energy: -72.976 Base-Backbone interact. energy: 1.353 local terms energy: -125.621857 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: 3.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -757.644517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.644517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.644517 (E_RNA) where: Base-Base interactions energy: -509.119 where: short stacking energy: -222.403 Base-Backbone interact. energy: -0.883 local terms energy: -247.642310 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -65.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -742.697314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.697314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.697314 (E_RNA) where: Base-Base interactions energy: -500.532 where: short stacking energy: -241.215 Base-Backbone interact. energy: -0.856 local terms energy: -241.309184 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -76.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -720.075579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.075579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.075579 (E_RNA) where: Base-Base interactions energy: -502.681 where: short stacking energy: -209.340 Base-Backbone interact. energy: 0.046 local terms energy: -217.440786 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -55.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -660.941253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.941253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.941253 (E_RNA) where: Base-Base interactions energy: -433.369 where: short stacking energy: -223.701 Base-Backbone interact. energy: -0.179 local terms energy: -227.393232 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -65.720 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: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -637.498471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.498471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.498471 (E_RNA) where: Base-Base interactions energy: -419.848 where: short stacking energy: -191.244 Base-Backbone interact. energy: -1.650 local terms energy: -216.000478 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -52.840 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: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -612.655471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.655471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.655471 (E_RNA) where: Base-Base interactions energy: -409.945 where: short stacking energy: -197.993 Base-Backbone interact. energy: -1.169 local terms energy: -201.542023 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -389.501866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.501866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.501866 (E_RNA) where: Base-Base interactions energy: -224.971 where: short stacking energy: -108.477 Base-Backbone interact. energy: 1.146 local terms energy: -165.676280 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -19.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -463.281901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.281901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.281901 (E_RNA) where: Base-Base interactions energy: -278.501 where: short stacking energy: -143.515 Base-Backbone interact. energy: -2.453 local terms energy: -182.328584 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -31.452 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: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -342.808674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.808674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.808674 (E_RNA) where: Base-Base interactions energy: -179.180 where: short stacking energy: -98.046 Base-Backbone interact. energy: -0.351 local terms energy: -163.277559 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -11.773 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: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -218.511029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.511029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.511029 (E_RNA) where: Base-Base interactions energy: -84.087 where: short stacking energy: -81.104 Base-Backbone interact. energy: -0.842 local terms energy: -133.582303 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: 3.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -759.600846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.600846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.600846 (E_RNA) where: Base-Base interactions energy: -521.906 where: short stacking energy: -225.849 Base-Backbone interact. energy: -2.372 local terms energy: -235.322276 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -63.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -750.925520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.925520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.925520 (E_RNA) where: Base-Base interactions energy: -512.180 where: short stacking energy: -221.982 Base-Backbone interact. energy: -0.359 local terms energy: -238.386484 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -67.833 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: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -697.706991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.706991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.706991 (E_RNA) where: Base-Base interactions energy: -475.467 where: short stacking energy: -199.937 Base-Backbone interact. energy: -0.414 local terms energy: -221.825784 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -675.998828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.998828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.998828 (E_RNA) where: Base-Base interactions energy: -461.881 where: short stacking energy: -199.094 Base-Backbone interact. energy: -1.069 local terms energy: -213.049036 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -56.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -633.427059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.427059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.427059 (E_RNA) where: Base-Base interactions energy: -417.523 where: short stacking energy: -209.253 Base-Backbone interact. energy: -1.049 local terms energy: -214.854484 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -55.405 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: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -618.414290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.414290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.414290 (E_RNA) where: Base-Base interactions energy: -418.270 where: short stacking energy: -194.699 Base-Backbone interact. energy: -0.173 local terms energy: -199.971117 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -48.126 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: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -399.723451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.723451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.723451 (E_RNA) where: Base-Base interactions energy: -228.801 where: short stacking energy: -109.382 Base-Backbone interact. energy: -0.366 local terms energy: -170.557002 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -12.426 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: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -446.372934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.372934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.372934 (E_RNA) where: Base-Base interactions energy: -270.272 where: short stacking energy: -119.304 Base-Backbone interact. energy: 1.801 local terms energy: -177.902124 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -18.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -334.045390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.045390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.045390 (E_RNA) where: Base-Base interactions energy: -170.881 where: short stacking energy: -94.238 Base-Backbone interact. energy: -0.520 local terms energy: -162.645062 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -18.501 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: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -200.803226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.803226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.803226 (E_RNA) where: Base-Base interactions energy: -65.564 where: short stacking energy: -53.466 Base-Backbone interact. energy: -1.332 local terms energy: -133.907378 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: 14.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -759.212402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.212402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.212402 (E_RNA) where: Base-Base interactions energy: -510.401 where: short stacking energy: -234.426 Base-Backbone interact. energy: -0.508 local terms energy: -248.303358 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -74.837 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: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -743.263413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.263413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.263413 (E_RNA) where: Base-Base interactions energy: -500.154 where: short stacking energy: -208.695 Base-Backbone interact. energy: -0.886 local terms energy: -242.223890 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -57.875 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: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -721.163172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.163172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.163172 (E_RNA) where: Base-Base interactions energy: -494.220 where: short stacking energy: -206.890 Base-Backbone interact. energy: -0.726 local terms energy: -226.217259 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -654.082880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.082880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.082880 (E_RNA) where: Base-Base interactions energy: -436.775 where: short stacking energy: -180.641 Base-Backbone interact. energy: 0.144 local terms energy: -217.452148 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -55.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -614.731702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.731702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.731702 (E_RNA) where: Base-Base interactions energy: -420.731 where: short stacking energy: -186.728 Base-Backbone interact. energy: -1.060 local terms energy: -192.940628 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -45.384 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: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -601.312032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.312032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.312032 (E_RNA) where: Base-Base interactions energy: -398.288 where: short stacking energy: -191.775 Base-Backbone interact. energy: -0.108 local terms energy: -202.915363 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -478.882595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.882595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.882595 (E_RNA) where: Base-Base interactions energy: -302.067 where: short stacking energy: -144.407 Base-Backbone interact. energy: -0.658 local terms energy: -176.157548 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -338.045462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.045462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.045462 (E_RNA) where: Base-Base interactions energy: -192.298 where: short stacking energy: -105.035 Base-Backbone interact. energy: 0.032 local terms energy: -145.779246 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -21.218 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: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -324.643381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.643381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.643381 (E_RNA) where: Base-Base interactions energy: -168.327 where: short stacking energy: -90.574 Base-Backbone interact. energy: -0.594 local terms energy: -155.722839 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -7.293 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: 304 Temperature: 1.350000 Total energy: -210.023054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.023054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.023054 (E_RNA) where: Base-Base interactions energy: -95.010 where: short stacking energy: -69.388 Base-Backbone interact. energy: -0.222 local terms energy: -114.791037 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: 4.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -772.167668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.167668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.167668 (E_RNA) where: Base-Base interactions energy: -513.065 where: short stacking energy: -239.892 Base-Backbone interact. energy: 1.037 local terms energy: -260.139660 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -39.531 tors. eta vs tors. theta energy: -75.064 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: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -732.715372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.715372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.715372 (E_RNA) where: Base-Base interactions energy: -506.647 where: short stacking energy: -226.821 Base-Backbone interact. energy: 0.144 local terms energy: -226.211826 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -51.461 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: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -724.317252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.317252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.317252 (E_RNA) where: Base-Base interactions energy: -488.868 where: short stacking energy: -215.806 Base-Backbone interact. energy: 1.281 local terms energy: -236.730480 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -61.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -658.856150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.856150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.856150 (E_RNA) where: Base-Base interactions energy: -432.396 where: short stacking energy: -191.216 Base-Backbone interact. energy: -2.414 local terms energy: -224.045640 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -59.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -611.061784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.061784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.061784 (E_RNA) where: Base-Base interactions energy: -410.233 where: short stacking energy: -185.868 Base-Backbone interact. energy: -0.959 local terms energy: -199.870192 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -606.383722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.383722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.383722 (E_RNA) where: Base-Base interactions energy: -411.376 where: short stacking energy: -179.335 Base-Backbone interact. energy: -1.962 local terms energy: -193.044995 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -42.202 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: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -473.518684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.518684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.518684 (E_RNA) where: Base-Base interactions energy: -285.157 where: short stacking energy: -154.564 Base-Backbone interact. energy: -2.111 local terms energy: -186.250192 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -38.555 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: 305 Temperature: 1.250000 Total energy: -340.481062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.481062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.481062 (E_RNA) where: Base-Base interactions energy: -185.184 where: short stacking energy: -104.567 Base-Backbone interact. energy: 0.796 local terms energy: -156.092301 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -9.107 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: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -257.811270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.811270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.811270 (E_RNA) where: Base-Base interactions energy: -139.357 where: short stacking energy: -76.613 Base-Backbone interact. energy: 1.786 local terms energy: -120.240171 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -21.263 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: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -208.993566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.993566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.993566 (E_RNA) where: Base-Base interactions energy: -74.404 where: short stacking energy: -56.139 Base-Backbone interact. energy: -1.365 local terms energy: -133.224371 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -3.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -773.541032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.541032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.541032 (E_RNA) where: Base-Base interactions energy: -518.277 where: short stacking energy: -226.700 Base-Backbone interact. energy: -0.792 local terms energy: -254.472146 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -53.894 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -73.694 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: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -728.645360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.645360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.645360 (E_RNA) where: Base-Base interactions energy: -493.698 where: short stacking energy: -215.683 Base-Backbone interact. energy: -0.216 local terms energy: -234.730621 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -58.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -679.532141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.532141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.532141 (E_RNA) where: Base-Base interactions energy: -456.895 where: short stacking energy: -205.526 Base-Backbone interact. energy: 1.392 local terms energy: -224.029930 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -59.029 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: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -699.919934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.919934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.919934 (E_RNA) where: Base-Base interactions energy: -479.267 where: short stacking energy: -208.881 Base-Backbone interact. energy: 0.195 local terms energy: -220.848382 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -57.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -631.258733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.258733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.258733 (E_RNA) where: Base-Base interactions energy: -430.847 where: short stacking energy: -187.732 Base-Backbone interact. energy: -0.765 local terms energy: -199.646418 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -51.597 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: 306 Temperature: 1.150000 Total energy: -593.580786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.580786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.580786 (E_RNA) where: Base-Base interactions energy: -386.904 where: short stacking energy: -190.392 Base-Backbone interact. energy: 0.256 local terms energy: -206.932623 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -52.135 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -509.065009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.065009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.065009 (E_RNA) where: Base-Base interactions energy: -307.909 where: short stacking energy: -159.828 Base-Backbone interact. energy: -0.229 local terms energy: -200.926735 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -403.843987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.843987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.843987 (E_RNA) where: Base-Base interactions energy: -223.243 where: short stacking energy: -129.180 Base-Backbone interact. energy: -0.312 local terms energy: -180.289055 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -219.412555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.412555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.412555 (E_RNA) where: Base-Base interactions energy: -78.793 where: short stacking energy: -73.705 Base-Backbone interact. energy: -0.366 local terms energy: -140.253897 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -27.291 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: 306 Temperature: 1.350000 Total energy: -215.761728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.761728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.761728 (E_RNA) where: Base-Base interactions energy: -91.399 where: short stacking energy: -61.153 Base-Backbone interact. energy: -1.683 local terms energy: -122.679267 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: 9.096 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: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -759.663340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.663340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.663340 (E_RNA) where: Base-Base interactions energy: -506.860 where: short stacking energy: -238.055 Base-Backbone interact. energy: 0.015 local terms energy: -252.817698 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -50.500 flat angles P-C4'-P energy: -36.081 tors. eta vs tors. theta energy: -74.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -736.130000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.130000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.130000 (E_RNA) where: Base-Base interactions energy: -492.898 where: short stacking energy: -209.310 Base-Backbone interact. energy: -0.881 local terms energy: -242.350235 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -60.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -679.528767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.528767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.528767 (E_RNA) where: Base-Base interactions energy: -457.220 where: short stacking energy: -195.772 Base-Backbone interact. energy: 0.197 local terms energy: -222.505299 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -56.559 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: 307 Temperature: 1.050000 Total energy: -722.731045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.731045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.731045 (E_RNA) where: Base-Base interactions energy: -499.556 where: short stacking energy: -230.513 Base-Backbone interact. energy: -1.712 local terms energy: -221.463102 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -69.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -625.427400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.427400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.427400 (E_RNA) where: Base-Base interactions energy: -406.921 where: short stacking energy: -202.238 Base-Backbone interact. energy: -0.114 local terms energy: -218.391664 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -59.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -566.056747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.056747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.056747 (E_RNA) where: Base-Base interactions energy: -382.404 where: short stacking energy: -156.621 Base-Backbone interact. energy: 0.240 local terms energy: -183.892687 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -492.881896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.881896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.881896 (E_RNA) where: Base-Base interactions energy: -315.657 where: short stacking energy: -159.935 Base-Backbone interact. energy: -0.011 local terms energy: -177.213255 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -374.380461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.380461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.380461 (E_RNA) where: Base-Base interactions energy: -208.407 where: short stacking energy: -132.234 Base-Backbone interact. energy: -1.580 local terms energy: -164.392898 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -28.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -223.811967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.811967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.811967 (E_RNA) where: Base-Base interactions energy: -70.617 where: short stacking energy: -67.624 Base-Backbone interact. energy: 0.452 local terms energy: -153.646494 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -24.844 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: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -243.608609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.608609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.608609 (E_RNA) where: Base-Base interactions energy: -124.805 where: short stacking energy: -72.501 Base-Backbone interact. energy: 1.270 local terms energy: -120.073147 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: 8.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -760.751400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.751400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.751400 (E_RNA) where: Base-Base interactions energy: -503.499 where: short stacking energy: -224.298 Base-Backbone interact. energy: -1.007 local terms energy: -256.245222 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -71.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -745.991273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.991273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.991273 (E_RNA) where: Base-Base interactions energy: -502.107 where: short stacking energy: -212.956 Base-Backbone interact. energy: -1.597 local terms energy: -242.287208 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -57.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -751.487202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.487202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.487202 (E_RNA) where: Base-Base interactions energy: -503.288 where: short stacking energy: -212.906 Base-Backbone interact. energy: -1.500 local terms energy: -246.699051 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -49.441 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -66.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -669.472119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.472119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.472119 (E_RNA) where: Base-Base interactions energy: -441.547 where: short stacking energy: -196.818 Base-Backbone interact. energy: -0.912 local terms energy: -227.013128 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -56.267 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: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -637.722845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.722845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.722845 (E_RNA) where: Base-Base interactions energy: -417.785 where: short stacking energy: -197.196 Base-Backbone interact. energy: 0.276 local terms energy: -220.214081 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -49.731 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: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -592.670662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.670662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.670662 (E_RNA) where: Base-Base interactions energy: -389.404 where: short stacking energy: -186.686 Base-Backbone interact. energy: -0.387 local terms energy: -202.879807 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -50.637 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: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -466.256806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.256806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.256806 (E_RNA) where: Base-Base interactions energy: -274.114 where: short stacking energy: -156.783 Base-Backbone interact. energy: 0.581 local terms energy: -192.723170 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -360.480250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.480250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.480250 (E_RNA) where: Base-Base interactions energy: -204.523 where: short stacking energy: -121.391 Base-Backbone interact. energy: 0.182 local terms energy: -156.138980 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -17.254 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: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -217.896957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.896957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.896957 (E_RNA) where: Base-Base interactions energy: -81.301 where: short stacking energy: -70.896 Base-Backbone interact. energy: -0.044 local terms energy: -136.552318 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -27.614 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: 308 Temperature: 1.350000 Total energy: -216.255440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.255440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.255440 (E_RNA) where: Base-Base interactions energy: -75.656 where: short stacking energy: -56.514 Base-Backbone interact. energy: -0.305 local terms energy: -140.293763 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -5.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -760.749550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.749550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.749550 (E_RNA) where: Base-Base interactions energy: -517.802 where: short stacking energy: -230.934 Base-Backbone interact. energy: -0.986 local terms energy: -241.961879 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -67.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -768.224797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.224797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.224797 (E_RNA) where: Base-Base interactions energy: -535.116 where: short stacking energy: -227.480 Base-Backbone interact. energy: -0.588 local terms energy: -232.520605 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -68.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -730.159471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.159471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.159471 (E_RNA) where: Base-Base interactions energy: -506.606 where: short stacking energy: -233.647 Base-Backbone interact. energy: -1.682 local terms energy: -221.871794 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -684.025194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.025194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.025194 (E_RNA) where: Base-Base interactions energy: -465.502 where: short stacking energy: -189.554 Base-Backbone interact. energy: -0.963 local terms energy: -217.559683 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -53.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -651.687283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.687283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.687283 (E_RNA) where: Base-Base interactions energy: -429.277 where: short stacking energy: -215.536 Base-Backbone interact. energy: 0.061 local terms energy: -222.470904 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -68.883 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: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -621.404919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.404919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.404919 (E_RNA) where: Base-Base interactions energy: -404.457 where: short stacking energy: -192.402 Base-Backbone interact. energy: -2.049 local terms energy: -214.899150 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -37.906 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -460.137242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.137242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.137242 (E_RNA) where: Base-Base interactions energy: -275.330 where: short stacking energy: -143.227 Base-Backbone interact. energy: -1.625 local terms energy: -183.181804 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -30.931 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: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -356.055552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.055552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.055552 (E_RNA) where: Base-Base interactions energy: -199.298 where: short stacking energy: -99.898 Base-Backbone interact. energy: -2.329 local terms energy: -154.428705 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -21.283 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: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -227.609211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.609211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.609211 (E_RNA) where: Base-Base interactions energy: -84.536 where: short stacking energy: -78.206 Base-Backbone interact. energy: 0.597 local terms energy: -143.670298 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -1.110 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: 309 Temperature: 1.350000 Total energy: -210.843819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.843819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.843819 (E_RNA) where: Base-Base interactions energy: -82.509 where: short stacking energy: -67.262 Base-Backbone interact. energy: 2.820 local terms energy: -131.155607 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: 4.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -789.295396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.295396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.295396 (E_RNA) where: Base-Base interactions energy: -536.814 where: short stacking energy: -231.774 Base-Backbone interact. energy: -0.231 local terms energy: -252.251245 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -72.821 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: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -736.002296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.002296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.002296 (E_RNA) where: Base-Base interactions energy: -487.357 where: short stacking energy: -237.354 Base-Backbone interact. energy: -0.798 local terms energy: -247.847233 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -53.044 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -69.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -716.353899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.353899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.353899 (E_RNA) where: Base-Base interactions energy: -497.223 where: short stacking energy: -222.599 Base-Backbone interact. energy: -1.420 local terms energy: -217.710739 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -54.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -639.591291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.591291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.591291 (E_RNA) where: Base-Base interactions energy: -420.458 where: short stacking energy: -182.841 Base-Backbone interact. energy: -2.203 local terms energy: -216.930506 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -55.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -639.386980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.386980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.386980 (E_RNA) where: Base-Base interactions energy: -422.849 where: short stacking energy: -199.222 Base-Backbone interact. energy: -2.611 local terms energy: -213.926575 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -49.798 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: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -590.897001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.897001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.897001 (E_RNA) where: Base-Base interactions energy: -401.491 where: short stacking energy: -189.534 Base-Backbone interact. energy: -0.952 local terms energy: -188.453807 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -471.351265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.351265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.351265 (E_RNA) where: Base-Base interactions energy: -269.133 where: short stacking energy: -136.883 Base-Backbone interact. energy: -1.639 local terms energy: -200.579061 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -381.328388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.328388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.328388 (E_RNA) where: Base-Base interactions energy: -211.735 where: short stacking energy: -118.043 Base-Backbone interact. energy: 2.197 local terms energy: -171.789922 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -19.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -237.461454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.461454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.461454 (E_RNA) where: Base-Base interactions energy: -97.869 where: short stacking energy: -63.804 Base-Backbone interact. energy: -0.370 local terms energy: -139.222423 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -12.286 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: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -211.284893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.284893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.284893 (E_RNA) where: Base-Base interactions energy: -81.888 where: short stacking energy: -74.711 Base-Backbone interact. energy: -0.481 local terms energy: -128.915191 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -4.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -803.759181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.759181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.759181 (E_RNA) where: Base-Base interactions energy: -559.032 where: short stacking energy: -240.726 Base-Backbone interact. energy: -0.812 local terms energy: -243.914584 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -70.104 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: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -736.949090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.949090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.949090 (E_RNA) where: Base-Base interactions energy: -495.666 where: short stacking energy: -223.460 Base-Backbone interact. energy: -1.320 local terms energy: -239.963025 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -54.755 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -67.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -715.676813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.676813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.676813 (E_RNA) where: Base-Base interactions energy: -483.150 where: short stacking energy: -198.664 Base-Backbone interact. energy: -0.656 local terms energy: -231.870620 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -631.952282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.952282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.952282 (E_RNA) where: Base-Base interactions energy: -415.045 where: short stacking energy: -190.865 Base-Backbone interact. energy: -0.571 local terms energy: -216.337000 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -640.086887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.086887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.086887 (E_RNA) where: Base-Base interactions energy: -411.292 where: short stacking energy: -186.759 Base-Backbone interact. energy: -0.576 local terms energy: -228.218267 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -582.874174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.874174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.874174 (E_RNA) where: Base-Base interactions energy: -376.664 where: short stacking energy: -178.618 Base-Backbone interact. energy: 1.179 local terms energy: -207.389179 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -40.964 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: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -454.134818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.134818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.134818 (E_RNA) where: Base-Base interactions energy: -269.219 where: short stacking energy: -131.106 Base-Backbone interact. energy: -1.411 local terms energy: -183.505239 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -362.986680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.986680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.986680 (E_RNA) where: Base-Base interactions energy: -188.675 where: short stacking energy: -99.223 Base-Backbone interact. energy: -1.187 local terms energy: -173.124156 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -22.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -244.942220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.942220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.942220 (E_RNA) where: Base-Base interactions energy: -112.011 where: short stacking energy: -56.442 Base-Backbone interact. energy: -0.524 local terms energy: -132.406960 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: 6.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -206.046888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.046888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.046888 (E_RNA) where: Base-Base interactions energy: -67.988 where: short stacking energy: -59.853 Base-Backbone interact. energy: -0.571 local terms energy: -137.487824 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: 5.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -810.106546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.106546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.106546 (E_RNA) where: Base-Base interactions energy: -555.067 where: short stacking energy: -239.289 Base-Backbone interact. energy: -1.654 local terms energy: -253.385973 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -73.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -744.003112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.003112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.003112 (E_RNA) where: Base-Base interactions energy: -518.339 where: short stacking energy: -228.826 Base-Backbone interact. energy: -1.116 local terms energy: -224.548842 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -68.225 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: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -710.875680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.875680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.875680 (E_RNA) where: Base-Base interactions energy: -493.668 where: short stacking energy: -206.232 Base-Backbone interact. energy: -0.494 local terms energy: -216.714032 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -660.234911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.234911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.234911 (E_RNA) where: Base-Base interactions energy: -451.764 where: short stacking energy: -199.753 Base-Backbone interact. energy: -1.172 local terms energy: -207.298568 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -56.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -645.918910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.918910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.918910 (E_RNA) where: Base-Base interactions energy: -420.165 where: short stacking energy: -203.195 Base-Backbone interact. energy: -1.196 local terms energy: -224.557863 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -598.239166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.239166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.239166 (E_RNA) where: Base-Base interactions energy: -403.855 where: short stacking energy: -170.385 Base-Backbone interact. energy: -1.062 local terms energy: -193.321733 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -51.858 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: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -463.125147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.125147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.125147 (E_RNA) where: Base-Base interactions energy: -288.264 where: short stacking energy: -132.081 Base-Backbone interact. energy: -0.810 local terms energy: -174.051373 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -26.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -375.573698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.573698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.573698 (E_RNA) where: Base-Base interactions energy: -211.957 where: short stacking energy: -110.900 Base-Backbone interact. energy: 0.974 local terms energy: -164.590332 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -25.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -241.883080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.883080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.883080 (E_RNA) where: Base-Base interactions energy: -113.506 where: short stacking energy: -68.683 Base-Backbone interact. energy: 2.079 local terms energy: -130.456652 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: 3.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -198.738742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.738742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.738742 (E_RNA) where: Base-Base interactions energy: -58.791 where: short stacking energy: -41.501 Base-Backbone interact. energy: -1.424 local terms energy: -138.523060 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: 5.090 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: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -813.745879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.745879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.745879 (E_RNA) where: Base-Base interactions energy: -560.055 where: short stacking energy: -235.076 Base-Backbone interact. energy: -0.286 local terms energy: -253.405209 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -73.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -741.662247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.662247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.662247 (E_RNA) where: Base-Base interactions energy: -506.038 where: short stacking energy: -225.014 Base-Backbone interact. energy: 0.863 local terms energy: -236.487018 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -39.638 tors. eta vs tors. theta energy: -59.042 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: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -737.193270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.193270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.193270 (E_RNA) where: Base-Base interactions energy: -501.950 where: short stacking energy: -224.159 Base-Backbone interact. energy: -1.867 local terms energy: -233.376327 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -66.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -653.162793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.162793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.162793 (E_RNA) where: Base-Base interactions energy: -426.845 where: short stacking energy: -200.947 Base-Backbone interact. energy: -0.881 local terms energy: -225.436595 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -56.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -622.598440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.598440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.598440 (E_RNA) where: Base-Base interactions energy: -411.609 where: short stacking energy: -197.916 Base-Backbone interact. energy: -0.403 local terms energy: -210.586480 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -611.436323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.436323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.436323 (E_RNA) where: Base-Base interactions energy: -397.011 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.132 local terms energy: -214.293193 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -498.299958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.299958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.299958 (E_RNA) where: Base-Base interactions energy: -309.441 where: short stacking energy: -150.980 Base-Backbone interact. energy: -2.106 local terms energy: -186.752664 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -36.089 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: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -380.519008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.519008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.519008 (E_RNA) where: Base-Base interactions energy: -216.484 where: short stacking energy: -103.912 Base-Backbone interact. energy: -1.206 local terms energy: -162.828176 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -17.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -232.455590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.455590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.455590 (E_RNA) where: Base-Base interactions energy: -97.536 where: short stacking energy: -71.165 Base-Backbone interact. energy: 0.741 local terms energy: -135.660246 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -19.442 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: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -223.473627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.473627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.473627 (E_RNA) where: Base-Base interactions energy: -81.548 where: short stacking energy: -52.294 Base-Backbone interact. energy: -1.161 local terms energy: -140.765072 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -7.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -812.613749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.613749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.613749 (E_RNA) where: Base-Base interactions energy: -555.178 where: short stacking energy: -238.457 Base-Backbone interact. energy: 0.106 local terms energy: -257.541622 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -71.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -741.918629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.918629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.918629 (E_RNA) where: Base-Base interactions energy: -510.441 where: short stacking energy: -225.981 Base-Backbone interact. energy: -0.734 local terms energy: -230.744562 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -54.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -719.333602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.333602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.333602 (E_RNA) where: Base-Base interactions energy: -487.745 where: short stacking energy: -214.026 Base-Backbone interact. energy: 1.308 local terms energy: -232.896017 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -62.500 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: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -655.205061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.205061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.205061 (E_RNA) where: Base-Base interactions energy: -422.207 where: short stacking energy: -200.188 Base-Backbone interact. energy: 0.618 local terms energy: -233.616218 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -62.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -634.700281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.700281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.700281 (E_RNA) where: Base-Base interactions energy: -412.930 where: short stacking energy: -211.058 Base-Backbone interact. energy: 0.111 local terms energy: -221.881409 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -572.126168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.126168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.126168 (E_RNA) where: Base-Base interactions energy: -378.865 where: short stacking energy: -165.879 Base-Backbone interact. energy: -1.299 local terms energy: -191.962268 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -47.449 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: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -456.292065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.292065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.292065 (E_RNA) where: Base-Base interactions energy: -280.458 where: short stacking energy: -145.938 Base-Backbone interact. energy: -1.014 local terms energy: -174.819911 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -25.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -504.361395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.361395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.361395 (E_RNA) where: Base-Base interactions energy: -320.173 where: short stacking energy: -173.459 Base-Backbone interact. energy: 0.126 local terms energy: -184.315212 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -217.553921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.553921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.553921 (E_RNA) where: Base-Base interactions energy: -95.873 where: short stacking energy: -92.355 Base-Backbone interact. energy: -0.901 local terms energy: -120.779745 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -1.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -202.389360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.389360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.389360 (E_RNA) where: Base-Base interactions energy: -72.929 where: short stacking energy: -62.718 Base-Backbone interact. energy: -1.406 local terms energy: -128.054143 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: 8.621 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: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -818.768782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.768782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.768782 (E_RNA) where: Base-Base interactions energy: -548.849 where: short stacking energy: -242.055 Base-Backbone interact. energy: -1.289 local terms energy: -268.630668 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -75.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -741.184723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.184723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.184723 (E_RNA) where: Base-Base interactions energy: -502.537 where: short stacking energy: -215.972 Base-Backbone interact. energy: -0.847 local terms energy: -237.801283 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -59.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -715.392434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.392434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.392434 (E_RNA) where: Base-Base interactions energy: -481.375 where: short stacking energy: -215.531 Base-Backbone interact. energy: 1.534 local terms energy: -235.551845 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -66.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -654.989485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.989485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.989485 (E_RNA) where: Base-Base interactions energy: -439.660 where: short stacking energy: -200.355 Base-Backbone interact. energy: 0.231 local terms energy: -215.560734 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -53.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -621.422732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.422732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.422732 (E_RNA) where: Base-Base interactions energy: -409.652 where: short stacking energy: -183.430 Base-Backbone interact. energy: 0.750 local terms energy: -212.520700 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -49.479 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -49.199 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: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -592.125345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.125345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.125345 (E_RNA) where: Base-Base interactions energy: -393.137 where: short stacking energy: -176.923 Base-Backbone interact. energy: -0.319 local terms energy: -198.669823 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -47.086 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: 315 Temperature: 1.200000 Total energy: -456.277346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.277346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.277346 (E_RNA) where: Base-Base interactions energy: -300.000 where: short stacking energy: -133.495 Base-Backbone interact. energy: -0.882 local terms energy: -155.395886 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -28.641 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: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -451.098278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.098278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.098278 (E_RNA) where: Base-Base interactions energy: -292.299 where: short stacking energy: -133.934 Base-Backbone interact. energy: -0.210 local terms energy: -158.589479 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -218.588273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.588273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.588273 (E_RNA) where: Base-Base interactions energy: -78.120 where: short stacking energy: -55.322 Base-Backbone interact. energy: -0.235 local terms energy: -140.233558 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -1.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -203.605866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.605866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.605866 (E_RNA) where: Base-Base interactions energy: -71.905 where: short stacking energy: -67.075 Base-Backbone interact. energy: -1.482 local terms energy: -130.218843 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: 12.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -800.029730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.029730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.029730 (E_RNA) where: Base-Base interactions energy: -558.880 where: short stacking energy: -233.146 Base-Backbone interact. energy: -0.226 local terms energy: -240.923799 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -73.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -747.186219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.186219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.186219 (E_RNA) where: Base-Base interactions energy: -511.388 where: short stacking energy: -227.878 Base-Backbone interact. energy: -0.641 local terms energy: -235.157076 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -53.515 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -58.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -697.187873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.187873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.187873 (E_RNA) where: Base-Base interactions energy: -467.994 where: short stacking energy: -204.741 Base-Backbone interact. energy: -1.987 local terms energy: -227.206913 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -62.983 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: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -646.992248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.992248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.992248 (E_RNA) where: Base-Base interactions energy: -424.831 where: short stacking energy: -200.459 Base-Backbone interact. energy: -1.096 local terms energy: -221.065326 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -62.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -620.579311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.579311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.579311 (E_RNA) where: Base-Base interactions energy: -413.431 where: short stacking energy: -192.696 Base-Backbone interact. energy: 0.318 local terms energy: -207.466172 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -56.318 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: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -578.721920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.721920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.721920 (E_RNA) where: Base-Base interactions energy: -382.079 where: short stacking energy: -169.749 Base-Backbone interact. energy: -0.375 local terms energy: -196.267630 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -499.502537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.502537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.502537 (E_RNA) where: Base-Base interactions energy: -328.527 where: short stacking energy: -140.562 Base-Backbone interact. energy: -0.942 local terms energy: -170.033945 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -404.257856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.257856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.257856 (E_RNA) where: Base-Base interactions energy: -237.818 where: short stacking energy: -110.987 Base-Backbone interact. energy: 0.283 local terms energy: -166.722803 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -12.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -237.098650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.098650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.098650 (E_RNA) where: Base-Base interactions energy: -102.493 where: short stacking energy: -85.812 Base-Backbone interact. energy: -0.329 local terms energy: -134.277147 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -12.678 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: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -209.778210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.778210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.778210 (E_RNA) where: Base-Base interactions energy: -85.197 where: short stacking energy: -69.032 Base-Backbone interact. energy: -1.111 local terms energy: -123.470062 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -1.059 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: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -797.038237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.038237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.038237 (E_RNA) where: Base-Base interactions energy: -538.627 where: short stacking energy: -228.956 Base-Backbone interact. energy: -0.270 local terms energy: -258.140735 where: bonds (distance) C4'-P energy: -52.918 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -65.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -725.579146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.579146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.579146 (E_RNA) where: Base-Base interactions energy: -480.440 where: short stacking energy: -221.115 Base-Backbone interact. energy: -0.122 local terms energy: -245.016604 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -66.313 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: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -719.840685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.840685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.840685 (E_RNA) where: Base-Base interactions energy: -497.218 where: short stacking energy: -207.367 Base-Backbone interact. energy: -0.968 local terms energy: -221.655501 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -54.278 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: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -657.379684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.379684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.379684 (E_RNA) where: Base-Base interactions energy: -425.618 where: short stacking energy: -186.382 Base-Backbone interact. energy: -0.843 local terms energy: -230.919347 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -60.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -631.715812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.715812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.715812 (E_RNA) where: Base-Base interactions energy: -400.872 where: short stacking energy: -192.877 Base-Backbone interact. energy: -1.256 local terms energy: -229.587737 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -53.717 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -57.806 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: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -618.029655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.029655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.029655 (E_RNA) where: Base-Base interactions energy: -408.620 where: short stacking energy: -194.549 Base-Backbone interact. energy: -0.039 local terms energy: -209.370697 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -50.708 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: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -486.835193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.835193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.835193 (E_RNA) where: Base-Base interactions energy: -294.110 where: short stacking energy: -124.830 Base-Backbone interact. energy: -1.187 local terms energy: -191.538488 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -27.233 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: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -425.021793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.021793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.021793 (E_RNA) where: Base-Base interactions energy: -274.111 where: short stacking energy: -135.193 Base-Backbone interact. energy: -0.212 local terms energy: -150.699445 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -24.800 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: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -240.398130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.398130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.398130 (E_RNA) where: Base-Base interactions energy: -98.332 where: short stacking energy: -80.824 Base-Backbone interact. energy: -0.698 local terms energy: -141.367538 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -2.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -197.398583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.398583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.398583 (E_RNA) where: Base-Base interactions energy: -66.312 where: short stacking energy: -54.403 Base-Backbone interact. energy: 1.660 local terms energy: -132.746144 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: 9.712 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: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -799.513096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.513096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.513096 (E_RNA) where: Base-Base interactions energy: -534.564 where: short stacking energy: -225.743 Base-Backbone interact. energy: -1.323 local terms energy: -263.625484 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -58.421 flat angles P-C4'-P energy: -39.681 tors. eta vs tors. theta energy: -73.028 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: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -737.695984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.695984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.695984 (E_RNA) where: Base-Base interactions energy: -490.032 where: short stacking energy: -211.186 Base-Backbone interact. energy: -0.153 local terms energy: -247.510478 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -70.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -722.136876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.136876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.136876 (E_RNA) where: Base-Base interactions energy: -496.040 where: short stacking energy: -209.625 Base-Backbone interact. energy: 0.076 local terms energy: -226.172938 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -653.356239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.356239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.356239 (E_RNA) where: Base-Base interactions energy: -439.457 where: short stacking energy: -193.298 Base-Backbone interact. energy: -0.056 local terms energy: -213.843250 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -53.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -626.475421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.475421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.475421 (E_RNA) where: Base-Base interactions energy: -400.310 where: short stacking energy: -197.082 Base-Backbone interact. energy: -1.254 local terms energy: -224.911345 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -53.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -556.421102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.421102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.421102 (E_RNA) where: Base-Base interactions energy: -348.129 where: short stacking energy: -155.744 Base-Backbone interact. energy: -1.555 local terms energy: -206.737604 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -509.280835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.280835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.280835 (E_RNA) where: Base-Base interactions energy: -325.026 where: short stacking energy: -142.085 Base-Backbone interact. energy: -1.844 local terms energy: -182.410690 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -30.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -430.636287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.636287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.636287 (E_RNA) where: Base-Base interactions energy: -272.438 where: short stacking energy: -130.617 Base-Backbone interact. energy: 0.510 local terms energy: -158.708310 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -207.750872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.750872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.750872 (E_RNA) where: Base-Base interactions energy: -70.466 where: short stacking energy: -63.748 Base-Backbone interact. energy: -0.909 local terms energy: -136.376368 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: 4.147 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: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -200.427606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.427606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.427606 (E_RNA) where: Base-Base interactions energy: -71.290 where: short stacking energy: -58.508 Base-Backbone interact. energy: 1.135 local terms energy: -130.272742 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -21.225 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: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -814.628211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.628211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.628211 (E_RNA) where: Base-Base interactions energy: -564.921 where: short stacking energy: -245.269 Base-Backbone interact. energy: -1.226 local terms energy: -248.481346 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -75.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -739.211302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.211302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.211302 (E_RNA) where: Base-Base interactions energy: -487.189 where: short stacking energy: -228.142 Base-Backbone interact. energy: -0.942 local terms energy: -251.080180 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -72.390 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: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -723.975816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.975816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.975816 (E_RNA) where: Base-Base interactions energy: -515.490 where: short stacking energy: -221.343 Base-Backbone interact. energy: -0.135 local terms energy: -208.350642 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -623.000093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.000093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.000093 (E_RNA) where: Base-Base interactions energy: -392.029 where: short stacking energy: -182.269 Base-Backbone interact. energy: -0.385 local terms energy: -230.585806 where: bonds (distance) C4'-P energy: -44.518 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -58.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -608.292824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.292824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.292824 (E_RNA) where: Base-Base interactions energy: -403.308 where: short stacking energy: -195.653 Base-Backbone interact. energy: -0.287 local terms energy: -204.697325 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -50.746 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: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -609.830504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.830504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.830504 (E_RNA) where: Base-Base interactions energy: -411.938 where: short stacking energy: -184.569 Base-Backbone interact. energy: -2.760 local terms energy: -195.133171 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -52.486 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: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -512.561660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.561660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.561660 (E_RNA) where: Base-Base interactions energy: -337.508 where: short stacking energy: -133.513 Base-Backbone interact. energy: -0.968 local terms energy: -174.085718 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -443.034211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.034211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.034211 (E_RNA) where: Base-Base interactions energy: -274.598 where: short stacking energy: -125.342 Base-Backbone interact. energy: 0.370 local terms energy: -168.806763 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -256.322316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.322316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.322316 (E_RNA) where: Base-Base interactions energy: -103.024 where: short stacking energy: -83.018 Base-Backbone interact. energy: -1.290 local terms energy: -152.009069 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -11.521 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: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -207.289845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.289845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.289845 (E_RNA) where: Base-Base interactions energy: -81.373 where: short stacking energy: -72.416 Base-Backbone interact. energy: 1.158 local terms energy: -127.074636 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: 4.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -793.800460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.800460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.800460 (E_RNA) where: Base-Base interactions energy: -541.969 where: short stacking energy: -234.843 Base-Backbone interact. energy: -0.088 local terms energy: -251.743877 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -61.226 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -72.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -744.087716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.087716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.087716 (E_RNA) where: Base-Base interactions energy: -509.657 where: short stacking energy: -231.720 Base-Backbone interact. energy: -0.976 local terms energy: -233.454954 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -64.137 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: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -724.693507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.693507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.693507 (E_RNA) where: Base-Base interactions energy: -503.217 where: short stacking energy: -221.555 Base-Backbone interact. energy: -0.897 local terms energy: -220.578787 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -53.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -614.035668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.035668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.035668 (E_RNA) where: Base-Base interactions energy: -420.667 where: short stacking energy: -172.188 Base-Backbone interact. energy: -2.422 local terms energy: -190.946180 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -632.933341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.933341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.933341 (E_RNA) where: Base-Base interactions energy: -411.263 where: short stacking energy: -205.146 Base-Backbone interact. energy: -0.779 local terms energy: -220.891255 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -58.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -602.222572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.222572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.222572 (E_RNA) where: Base-Base interactions energy: -401.655 where: short stacking energy: -183.543 Base-Backbone interact. energy: 0.104 local terms energy: -200.671929 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -501.231127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.231127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.231127 (E_RNA) where: Base-Base interactions energy: -327.277 where: short stacking energy: -158.758 Base-Backbone interact. energy: 1.578 local terms energy: -175.531598 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -35.251 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: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -476.080673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.080673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.080673 (E_RNA) where: Base-Base interactions energy: -314.358 where: short stacking energy: -136.094 Base-Backbone interact. energy: 2.683 local terms energy: -164.406181 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -24.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -283.014250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.014250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.014250 (E_RNA) where: Base-Base interactions energy: -129.870 where: short stacking energy: -93.700 Base-Backbone interact. energy: -0.572 local terms energy: -152.572256 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -214.550979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.550979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.550979 (E_RNA) where: Base-Base interactions energy: -95.966 where: short stacking energy: -81.147 Base-Backbone interact. energy: -0.945 local terms energy: -117.639778 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -17.682 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: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -792.788461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.788461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.788461 (E_RNA) where: Base-Base interactions energy: -525.510 where: short stacking energy: -238.130 Base-Backbone interact. energy: 0.181 local terms energy: -267.459874 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -58.134 flat angles P-C4'-P energy: -41.669 tors. eta vs tors. theta energy: -73.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -736.371619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.371619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.371619 (E_RNA) where: Base-Base interactions energy: -504.355 where: short stacking energy: -226.125 Base-Backbone interact. energy: -0.627 local terms energy: -231.389902 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -57.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -729.411187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.411187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.411187 (E_RNA) where: Base-Base interactions energy: -482.952 where: short stacking energy: -221.634 Base-Backbone interact. energy: -0.754 local terms energy: -245.705777 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -70.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -628.369326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.369326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.369326 (E_RNA) where: Base-Base interactions energy: -401.302 where: short stacking energy: -201.477 Base-Backbone interact. energy: -1.690 local terms energy: -225.377716 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -55.101 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: 321 Temperature: 1.100000 Total energy: -620.605523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.605523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.605523 (E_RNA) where: Base-Base interactions energy: -397.914 where: short stacking energy: -191.902 Base-Backbone interact. energy: -0.625 local terms energy: -222.066199 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -57.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -594.834791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.834791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.834791 (E_RNA) where: Base-Base interactions energy: -395.855 where: short stacking energy: -164.325 Base-Backbone interact. energy: 0.761 local terms energy: -199.741177 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -493.443255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.443255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.443255 (E_RNA) where: Base-Base interactions energy: -308.784 where: short stacking energy: -160.450 Base-Backbone interact. energy: -1.977 local terms energy: -182.681687 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -43.158 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: 321 Temperature: 1.250000 Total energy: -483.548488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.548488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.548488 (E_RNA) where: Base-Base interactions energy: -299.146 where: short stacking energy: -144.557 Base-Backbone interact. energy: -2.024 local terms energy: -182.379052 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -266.280471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.280471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.280471 (E_RNA) where: Base-Base interactions energy: -127.535 where: short stacking energy: -62.840 Base-Backbone interact. energy: -1.414 local terms energy: -137.331144 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: 1.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -198.218603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.218603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.218603 (E_RNA) where: Base-Base interactions energy: -75.842 where: short stacking energy: -59.267 Base-Backbone interact. energy: 0.198 local terms energy: -122.574880 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: 10.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -805.953745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.953745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.953745 (E_RNA) where: Base-Base interactions energy: -557.869 where: short stacking energy: -240.904 Base-Backbone interact. energy: 0.783 local terms energy: -248.867866 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -55.349 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -71.495 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: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -749.504276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.504276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.504276 (E_RNA) where: Base-Base interactions energy: -511.284 where: short stacking energy: -222.392 Base-Backbone interact. energy: -0.715 local terms energy: -237.504880 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -60.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -749.770052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.770052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.770052 (E_RNA) where: Base-Base interactions energy: -506.296 where: short stacking energy: -245.340 Base-Backbone interact. energy: -0.088 local terms energy: -243.386416 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -55.378 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -74.188 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: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -612.181078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.181078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.181078 (E_RNA) where: Base-Base interactions energy: -401.320 where: short stacking energy: -186.876 Base-Backbone interact. energy: -1.565 local terms energy: -209.295682 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -635.512307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.512307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.512307 (E_RNA) where: Base-Base interactions energy: -428.539 where: short stacking energy: -198.033 Base-Backbone interact. energy: -1.165 local terms energy: -205.808272 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -57.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -598.521080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.521080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.521080 (E_RNA) where: Base-Base interactions energy: -389.789 where: short stacking energy: -198.823 Base-Backbone interact. energy: 0.315 local terms energy: -209.047175 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -53.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -491.563934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.563934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.563934 (E_RNA) where: Base-Base interactions energy: -309.790 where: short stacking energy: -147.981 Base-Backbone interact. energy: -1.199 local terms energy: -180.575138 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -452.229349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.229349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.229349 (E_RNA) where: Base-Base interactions energy: -280.428 where: short stacking energy: -124.354 Base-Backbone interact. energy: -0.067 local terms energy: -171.733796 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -26.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -220.064709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.064709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.064709 (E_RNA) where: Base-Base interactions energy: -70.219 where: short stacking energy: -58.477 Base-Backbone interact. energy: -0.688 local terms energy: -149.157253 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: 5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -186.183095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.183095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.183095 (E_RNA) where: Base-Base interactions energy: -75.052 where: short stacking energy: -62.410 Base-Backbone interact. energy: -1.466 local terms energy: -109.665352 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: 14.518 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: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -797.205632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.205632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.205632 (E_RNA) where: Base-Base interactions energy: -539.666 where: short stacking energy: -239.964 Base-Backbone interact. energy: -0.925 local terms energy: -256.614521 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -56.329 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -77.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -743.881607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.881607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.881607 (E_RNA) where: Base-Base interactions energy: -485.810 where: short stacking energy: -224.315 Base-Backbone interact. energy: -0.027 local terms energy: -258.044089 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -78.632 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: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -748.468996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.468996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.468996 (E_RNA) where: Base-Base interactions energy: -510.204 where: short stacking energy: -228.221 Base-Backbone interact. energy: -0.693 local terms energy: -237.571937 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -59.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -641.743919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.743919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.743919 (E_RNA) where: Base-Base interactions energy: -426.841 where: short stacking energy: -201.195 Base-Backbone interact. energy: -1.573 local terms energy: -213.330200 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -44.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -588.876449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.876449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.876449 (E_RNA) where: Base-Base interactions energy: -385.984 where: short stacking energy: -183.998 Base-Backbone interact. energy: -1.174 local terms energy: -201.718250 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -45.327 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: 323 Temperature: 1.150000 Total energy: -636.112741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.112741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.112741 (E_RNA) where: Base-Base interactions energy: -410.734 where: short stacking energy: -196.939 Base-Backbone interact. energy: -0.235 local terms energy: -225.143887 where: bonds (distance) C4'-P energy: -49.018 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -60.172 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: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -514.034136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.034136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.034136 (E_RNA) where: Base-Base interactions energy: -319.294 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.336 local terms energy: -194.404172 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -38.451 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: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -442.716874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.716874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.716874 (E_RNA) where: Base-Base interactions energy: -272.679 where: short stacking energy: -116.561 Base-Backbone interact. energy: -0.263 local terms energy: -169.774963 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -30.800 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: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -288.385429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.385429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.385429 (E_RNA) where: Base-Base interactions energy: -115.171 where: short stacking energy: -77.828 Base-Backbone interact. energy: 0.180 local terms energy: -173.394325 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -28.293 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: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -194.618315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.618315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.618315 (E_RNA) where: Base-Base interactions energy: -59.898 where: short stacking energy: -52.056 Base-Backbone interact. energy: 0.575 local terms energy: -135.295884 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -781.966396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.966396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.966396 (E_RNA) where: Base-Base interactions energy: -529.822 where: short stacking energy: -230.389 Base-Backbone interact. energy: -0.585 local terms energy: -251.559716 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -35.683 tors. eta vs tors. theta energy: -73.818 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: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -757.296221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.296221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.296221 (E_RNA) where: Base-Base interactions energy: -501.820 where: short stacking energy: -226.921 Base-Backbone interact. energy: -0.628 local terms energy: -254.848059 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -80.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -701.540242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.540242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.540242 (E_RNA) where: Base-Base interactions energy: -463.220 where: short stacking energy: -215.176 Base-Backbone interact. energy: -0.677 local terms energy: -237.642868 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -63.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -658.798912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.798912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.798912 (E_RNA) where: Base-Base interactions energy: -423.204 where: short stacking energy: -206.923 Base-Backbone interact. energy: -1.437 local terms energy: -234.157245 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -51.435 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -54.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -609.049211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.049211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.049211 (E_RNA) where: Base-Base interactions energy: -400.368 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.937 local terms energy: -207.743964 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -54.088 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -605.977298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.977298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.977298 (E_RNA) where: Base-Base interactions energy: -390.704 where: short stacking energy: -170.609 Base-Backbone interact. energy: -1.191 local terms energy: -214.082642 where: bonds (distance) C4'-P energy: -51.838 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -481.465534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.465534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.465534 (E_RNA) where: Base-Base interactions energy: -314.390 where: short stacking energy: -138.548 Base-Backbone interact. energy: 1.845 local terms energy: -168.920452 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -14.933 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: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -442.785627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.785627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.785627 (E_RNA) where: Base-Base interactions energy: -276.932 where: short stacking energy: -124.891 Base-Backbone interact. energy: 3.125 local terms energy: -168.979305 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -226.170613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.170613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.170613 (E_RNA) where: Base-Base interactions energy: -104.884 where: short stacking energy: -83.492 Base-Backbone interact. energy: 0.072 local terms energy: -121.358991 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: 9.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -233.891211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.891211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.891211 (E_RNA) where: Base-Base interactions energy: -100.674 where: short stacking energy: -51.428 Base-Backbone interact. energy: 0.548 local terms energy: -133.765974 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: 9.150 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: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -801.895561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.895561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.895561 (E_RNA) where: Base-Base interactions energy: -534.433 where: short stacking energy: -234.657 Base-Backbone interact. energy: -0.543 local terms energy: -266.919644 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -54.369 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -74.195 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: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -732.167796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.167796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.167796 (E_RNA) where: Base-Base interactions energy: -484.604 where: short stacking energy: -231.101 Base-Backbone interact. energy: -0.291 local terms energy: -247.272291 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -53.330 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -66.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -742.035724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.035724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.035724 (E_RNA) where: Base-Base interactions energy: -503.644 where: short stacking energy: -213.716 Base-Backbone interact. energy: -0.711 local terms energy: -237.680060 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -74.030 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: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -674.133377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.133377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.133377 (E_RNA) where: Base-Base interactions energy: -443.934 where: short stacking energy: -210.354 Base-Backbone interact. energy: 1.013 local terms energy: -231.212560 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -59.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -637.156007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.156007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.156007 (E_RNA) where: Base-Base interactions energy: -421.727 where: short stacking energy: -181.919 Base-Backbone interact. energy: -0.680 local terms energy: -214.749064 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -570.145147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.145147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.145147 (E_RNA) where: Base-Base interactions energy: -369.493 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.457 local terms energy: -200.195113 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -481.996009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.996009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.996009 (E_RNA) where: Base-Base interactions energy: -309.749 where: short stacking energy: -142.155 Base-Backbone interact. energy: -0.780 local terms energy: -171.466370 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -28.325 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: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -459.168853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.168853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.168853 (E_RNA) where: Base-Base interactions energy: -288.613 where: short stacking energy: -127.810 Base-Backbone interact. energy: -0.908 local terms energy: -169.647643 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -237.008134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.008134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.008134 (E_RNA) where: Base-Base interactions energy: -109.571 where: short stacking energy: -79.427 Base-Backbone interact. energy: 0.208 local terms energy: -127.644332 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -24.483 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: 325 Temperature: 1.350000 Total energy: -206.517346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.517346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.517346 (E_RNA) where: Base-Base interactions energy: -72.899 where: short stacking energy: -65.626 Base-Backbone interact. energy: -1.127 local terms energy: -132.491456 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -21.982 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: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -799.540116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.540116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.540116 (E_RNA) where: Base-Base interactions energy: -539.408 where: short stacking energy: -259.025 Base-Backbone interact. energy: -1.734 local terms energy: -258.397463 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -78.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -742.514125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.514125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.514125 (E_RNA) where: Base-Base interactions energy: -492.256 where: short stacking energy: -228.336 Base-Backbone interact. energy: -0.585 local terms energy: -249.673802 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -52.996 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -69.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -745.411752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.411752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.411752 (E_RNA) where: Base-Base interactions energy: -501.010 where: short stacking energy: -222.674 Base-Backbone interact. energy: -0.154 local terms energy: -244.247789 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -71.099 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: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -653.209033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.209033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.209033 (E_RNA) where: Base-Base interactions energy: -430.480 where: short stacking energy: -208.353 Base-Backbone interact. energy: -0.075 local terms energy: -222.653543 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -57.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -562.141541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.141541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.141541 (E_RNA) where: Base-Base interactions energy: -347.535 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.009 local terms energy: -214.597718 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -626.202786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.202786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.202786 (E_RNA) where: Base-Base interactions energy: -432.639 where: short stacking energy: -196.971 Base-Backbone interact. energy: -0.486 local terms energy: -193.077065 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -494.334808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.334808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.334808 (E_RNA) where: Base-Base interactions energy: -312.047 where: short stacking energy: -146.634 Base-Backbone interact. energy: -1.826 local terms energy: -180.461924 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -31.096 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: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -475.229644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.229644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.229644 (E_RNA) where: Base-Base interactions energy: -301.311 where: short stacking energy: -133.956 Base-Backbone interact. energy: -1.257 local terms energy: -172.660897 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -228.099615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.099615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.099615 (E_RNA) where: Base-Base interactions energy: -91.550 where: short stacking energy: -75.699 Base-Backbone interact. energy: 0.343 local terms energy: -136.892540 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -11.029 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: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -210.243581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.243581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.243581 (E_RNA) where: Base-Base interactions energy: -80.464 where: short stacking energy: -71.682 Base-Backbone interact. energy: -1.192 local terms energy: -128.587385 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -18.304 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: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -796.872205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.872205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.872205 (E_RNA) where: Base-Base interactions energy: -533.684 where: short stacking energy: -238.503 Base-Backbone interact. energy: -0.693 local terms energy: -262.495359 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -58.524 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -74.092 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: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -759.814422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.814422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.814422 (E_RNA) where: Base-Base interactions energy: -507.999 where: short stacking energy: -225.779 Base-Backbone interact. energy: -0.440 local terms energy: -251.375738 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -40.702 tors. eta vs tors. theta energy: -70.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -713.836879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.836879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.836879 (E_RNA) where: Base-Base interactions energy: -476.724 where: short stacking energy: -213.002 Base-Backbone interact. energy: -0.980 local terms energy: -236.133403 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -56.558 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -59.645 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: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -664.284951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.284951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.284951 (E_RNA) where: Base-Base interactions energy: -433.104 where: short stacking energy: -215.872 Base-Backbone interact. energy: 0.553 local terms energy: -231.734008 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -57.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -566.026835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.026835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.026835 (E_RNA) where: Base-Base interactions energy: -358.727 where: short stacking energy: -161.794 Base-Backbone interact. energy: -2.516 local terms energy: -204.783589 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -33.803 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: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -646.228169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.228169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.228169 (E_RNA) where: Base-Base interactions energy: -416.451 where: short stacking energy: -206.484 Base-Backbone interact. energy: -1.001 local terms energy: -228.775478 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -59.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -486.094963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.094963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.094963 (E_RNA) where: Base-Base interactions energy: -304.835 where: short stacking energy: -144.207 Base-Backbone interact. energy: -0.572 local terms energy: -180.687882 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -476.754723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.754723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.754723 (E_RNA) where: Base-Base interactions energy: -302.708 where: short stacking energy: -137.547 Base-Backbone interact. energy: 2.826 local terms energy: -176.873080 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -23.430 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: 327 Temperature: 1.300000 Total energy: -223.323013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.323013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.323013 (E_RNA) where: Base-Base interactions energy: -98.842 where: short stacking energy: -79.925 Base-Backbone interact. energy: -0.136 local terms energy: -124.344988 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -6.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -213.398470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.398470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.398470 (E_RNA) where: Base-Base interactions energy: -106.385 where: short stacking energy: -63.207 Base-Backbone interact. energy: -1.385 local terms energy: -105.628538 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -18.083 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: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -805.738914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.738914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.738914 (E_RNA) where: Base-Base interactions energy: -543.854 where: short stacking energy: -236.193 Base-Backbone interact. energy: -0.148 local terms energy: -261.736759 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -76.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -750.511047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.511047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.511047 (E_RNA) where: Base-Base interactions energy: -498.415 where: short stacking energy: -231.280 Base-Backbone interact. energy: -0.613 local terms energy: -251.482537 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -55.040 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -74.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -719.904680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.904680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.904680 (E_RNA) where: Base-Base interactions energy: -498.289 where: short stacking energy: -209.430 Base-Backbone interact. energy: -1.095 local terms energy: -220.520803 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -55.481 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: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -663.242462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.242462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.242462 (E_RNA) where: Base-Base interactions energy: -437.334 where: short stacking energy: -210.881 Base-Backbone interact. energy: -0.454 local terms energy: -225.454687 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -58.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -619.885858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.885858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.885858 (E_RNA) where: Base-Base interactions energy: -401.778 where: short stacking energy: -204.159 Base-Backbone interact. energy: -0.608 local terms energy: -217.500226 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -52.967 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -57.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -576.051130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.051130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.051130 (E_RNA) where: Base-Base interactions energy: -392.705 where: short stacking energy: -171.048 Base-Backbone interact. energy: -0.696 local terms energy: -182.650090 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -38.202 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: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -522.165622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.165622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.165622 (E_RNA) where: Base-Base interactions energy: -331.447 where: short stacking energy: -154.483 Base-Backbone interact. energy: 0.482 local terms energy: -191.200608 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -40.404 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: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -445.221121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.221121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.221121 (E_RNA) where: Base-Base interactions energy: -278.381 where: short stacking energy: -140.162 Base-Backbone interact. energy: 2.251 local terms energy: -169.091356 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -28.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -243.926883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.926883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.926883 (E_RNA) where: Base-Base interactions energy: -103.892 where: short stacking energy: -80.688 Base-Backbone interact. energy: 0.057 local terms energy: -140.091479 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -205.943290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.943290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.943290 (E_RNA) where: Base-Base interactions energy: -74.915 where: short stacking energy: -59.105 Base-Backbone interact. energy: -2.603 local terms energy: -128.425721 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -20.551 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: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -811.314635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.314635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.314635 (E_RNA) where: Base-Base interactions energy: -570.754 where: short stacking energy: -250.055 Base-Backbone interact. energy: -2.280 local terms energy: -238.280642 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -76.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -724.264123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.264123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.264123 (E_RNA) where: Base-Base interactions energy: -507.973 where: short stacking energy: -232.715 Base-Backbone interact. energy: -0.128 local terms energy: -216.162532 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -56.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -739.056516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.056516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.056516 (E_RNA) where: Base-Base interactions energy: -503.646 where: short stacking energy: -217.297 Base-Backbone interact. energy: -0.808 local terms energy: -234.602532 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -70.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -672.687910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.687910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.687910 (E_RNA) where: Base-Base interactions energy: -439.532 where: short stacking energy: -198.488 Base-Backbone interact. energy: -0.922 local terms energy: -232.233784 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -53.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -625.160749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.160749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.160749 (E_RNA) where: Base-Base interactions energy: -402.172 where: short stacking energy: -193.372 Base-Backbone interact. energy: -0.775 local terms energy: -222.214160 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -53.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -556.343999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.343999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.343999 (E_RNA) where: Base-Base interactions energy: -362.274 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.194 local terms energy: -193.876055 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -38.801 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: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -555.070979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.070979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.070979 (E_RNA) where: Base-Base interactions energy: -355.516 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.427 local terms energy: -199.128101 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -444.574612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.574612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.574612 (E_RNA) where: Base-Base interactions energy: -282.005 where: short stacking energy: -127.492 Base-Backbone interact. energy: 1.095 local terms energy: -163.664732 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -17.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -229.533131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.533131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.533131 (E_RNA) where: Base-Base interactions energy: -85.374 where: short stacking energy: -64.830 Base-Backbone interact. energy: -1.076 local terms energy: -143.083081 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: 1.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -192.962248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.962248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.962248 (E_RNA) where: Base-Base interactions energy: -66.603 where: short stacking energy: -57.693 Base-Backbone interact. energy: 0.534 local terms energy: -126.894166 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -2.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -809.221309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.221309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.221309 (E_RNA) where: Base-Base interactions energy: -544.038 where: short stacking energy: -237.582 Base-Backbone interact. energy: -0.085 local terms energy: -265.097836 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -80.966 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: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -742.898349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.898349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.898349 (E_RNA) where: Base-Base interactions energy: -507.097 where: short stacking energy: -217.276 Base-Backbone interact. energy: -0.480 local terms energy: -235.321578 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -62.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -717.509841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.509841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.509841 (E_RNA) where: Base-Base interactions energy: -476.834 where: short stacking energy: -211.901 Base-Backbone interact. energy: -0.128 local terms energy: -240.548024 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -72.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -661.020901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.020901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.020901 (E_RNA) where: Base-Base interactions energy: -437.744 where: short stacking energy: -207.834 Base-Backbone interact. energy: -0.349 local terms energy: -222.928258 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -56.195 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: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -632.228549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.228549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.228549 (E_RNA) where: Base-Base interactions energy: -420.236 where: short stacking energy: -202.898 Base-Backbone interact. energy: -0.102 local terms energy: -211.891184 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -40.926 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -57.116 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: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -520.679135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.679135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.679135 (E_RNA) where: Base-Base interactions energy: -325.905 where: short stacking energy: -140.090 Base-Backbone interact. energy: -2.015 local terms energy: -192.759440 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -42.413 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: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -547.911752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.911752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.911752 (E_RNA) where: Base-Base interactions energy: -355.961 where: short stacking energy: -150.318 Base-Backbone interact. energy: -1.970 local terms energy: -189.980538 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -476.608524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.608524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.608524 (E_RNA) where: Base-Base interactions energy: -300.885 where: short stacking energy: -123.130 Base-Backbone interact. energy: -1.163 local terms energy: -174.560271 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -37.332 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: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -230.924469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.924469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.924469 (E_RNA) where: Base-Base interactions energy: -83.675 where: short stacking energy: -69.637 Base-Backbone interact. energy: -0.121 local terms energy: -147.128763 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -1.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -210.999336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.999336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.999336 (E_RNA) where: Base-Base interactions energy: -77.242 where: short stacking energy: -58.914 Base-Backbone interact. energy: -0.935 local terms energy: -132.822550 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -815.328737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.328737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.328737 (E_RNA) where: Base-Base interactions energy: -562.792 where: short stacking energy: -252.723 Base-Backbone interact. energy: 2.870 local terms energy: -255.406554 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -78.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -749.572904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.572904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.572904 (E_RNA) where: Base-Base interactions energy: -494.918 where: short stacking energy: -238.591 Base-Backbone interact. energy: -0.197 local terms energy: -254.458213 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -54.077 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -72.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -706.192069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.192069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.192069 (E_RNA) where: Base-Base interactions energy: -489.568 where: short stacking energy: -210.258 Base-Backbone interact. energy: -1.595 local terms energy: -215.028597 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -53.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -661.523825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.523825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.523825 (E_RNA) where: Base-Base interactions energy: -438.749 where: short stacking energy: -215.845 Base-Backbone interact. energy: -2.148 local terms energy: -220.627619 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -53.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -624.553969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.553969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.553969 (E_RNA) where: Base-Base interactions energy: -414.174 where: short stacking energy: -181.024 Base-Backbone interact. energy: -1.785 local terms energy: -208.595061 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -42.438 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: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -572.119533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.119533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.119533 (E_RNA) where: Base-Base interactions energy: -373.281 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.321 local terms energy: -198.517342 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -51.309 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: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -525.136000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.136000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.136000 (E_RNA) where: Base-Base interactions energy: -333.588 where: short stacking energy: -153.159 Base-Backbone interact. energy: 0.654 local terms energy: -192.202379 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -452.778536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.778536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.778536 (E_RNA) where: Base-Base interactions energy: -276.334 where: short stacking energy: -134.203 Base-Backbone interact. energy: -0.957 local terms energy: -175.487253 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -31.802 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: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -239.497564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.497564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.497564 (E_RNA) where: Base-Base interactions energy: -95.233 where: short stacking energy: -83.964 Base-Backbone interact. energy: -0.175 local terms energy: -144.089145 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -13.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -207.423987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.423987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.423987 (E_RNA) where: Base-Base interactions energy: -77.401 where: short stacking energy: -51.172 Base-Backbone interact. energy: -0.517 local terms energy: -129.506052 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -20.725 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: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -809.930791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.930791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.930791 (E_RNA) where: Base-Base interactions energy: -551.524 where: short stacking energy: -252.208 Base-Backbone interact. energy: -1.515 local terms energy: -256.891527 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -80.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -739.314557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.314557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.314557 (E_RNA) where: Base-Base interactions energy: -502.641 where: short stacking energy: -225.034 Base-Backbone interact. energy: -0.423 local terms energy: -236.250558 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -61.592 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: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -680.883617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.883617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.883617 (E_RNA) where: Base-Base interactions energy: -444.322 where: short stacking energy: -219.853 Base-Backbone interact. energy: -0.109 local terms energy: -236.452515 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -55.832 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -59.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -717.238695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.238695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.238695 (E_RNA) where: Base-Base interactions energy: -498.484 where: short stacking energy: -215.455 Base-Backbone interact. energy: -1.056 local terms energy: -217.698524 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -61.219 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: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -618.675376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.675376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.675376 (E_RNA) where: Base-Base interactions energy: -406.961 where: short stacking energy: -188.697 Base-Backbone interact. energy: -0.652 local terms energy: -211.062656 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -549.359053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.359053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.359053 (E_RNA) where: Base-Base interactions energy: -341.460 where: short stacking energy: -186.121 Base-Backbone interact. energy: 0.623 local terms energy: -208.521774 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -500.924788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.924788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.924788 (E_RNA) where: Base-Base interactions energy: -326.974 where: short stacking energy: -147.997 Base-Backbone interact. energy: 0.008 local terms energy: -173.958716 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -31.555 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: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -471.951758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.951758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.951758 (E_RNA) where: Base-Base interactions energy: -293.557 where: short stacking energy: -138.141 Base-Backbone interact. energy: 0.489 local terms energy: -178.884064 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -254.289323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.289323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.289323 (E_RNA) where: Base-Base interactions energy: -98.222 where: short stacking energy: -90.731 Base-Backbone interact. energy: -0.796 local terms energy: -155.271350 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -19.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -203.601135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.601135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.601135 (E_RNA) where: Base-Base interactions energy: -73.215 where: short stacking energy: -65.133 Base-Backbone interact. energy: -1.155 local terms energy: -129.230871 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: 5.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -796.272450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.272450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.272450 (E_RNA) where: Base-Base interactions energy: -546.293 where: short stacking energy: -240.443 Base-Backbone interact. energy: -0.452 local terms energy: -249.527045 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -53.207 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -73.302 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: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -743.678301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.678301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.678301 (E_RNA) where: Base-Base interactions energy: -517.584 where: short stacking energy: -230.911 Base-Backbone interact. energy: 0.736 local terms energy: -226.830118 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -65.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -646.923532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.923532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.923532 (E_RNA) where: Base-Base interactions energy: -423.273 where: short stacking energy: -212.134 Base-Backbone interact. energy: -1.853 local terms energy: -221.797981 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -55.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -706.591488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.591488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.591488 (E_RNA) where: Base-Base interactions energy: -487.741 where: short stacking energy: -213.042 Base-Backbone interact. energy: -1.265 local terms energy: -217.585255 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -57.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -620.288970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.288970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.288970 (E_RNA) where: Base-Base interactions energy: -421.915 where: short stacking energy: -190.666 Base-Backbone interact. energy: -1.028 local terms energy: -197.346370 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -578.185185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.185185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.185185 (E_RNA) where: Base-Base interactions energy: -391.974 where: short stacking energy: -168.087 Base-Backbone interact. energy: 0.101 local terms energy: -186.312448 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -40.736 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: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -474.875277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.875277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.875277 (E_RNA) where: Base-Base interactions energy: -304.999 where: short stacking energy: -141.916 Base-Backbone interact. energy: -0.458 local terms energy: -169.418606 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -28.215 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: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -505.413842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.413842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.413842 (E_RNA) where: Base-Base interactions energy: -317.125 where: short stacking energy: -161.225 Base-Backbone interact. energy: -1.452 local terms energy: -186.836894 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -218.715469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.715469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.715469 (E_RNA) where: Base-Base interactions energy: -86.158 where: short stacking energy: -58.045 Base-Backbone interact. energy: -0.657 local terms energy: -131.900380 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -7.458 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: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -209.047294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.047294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.047294 (E_RNA) where: Base-Base interactions energy: -89.011 where: short stacking energy: -78.055 Base-Backbone interact. energy: 0.487 local terms energy: -120.523146 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: 1.058 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: 334 Temperature: 0.900000 Total energy: -801.548778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.548778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.548778 (E_RNA) where: Base-Base interactions energy: -554.907 where: short stacking energy: -247.376 Base-Backbone interact. energy: -1.144 local terms energy: -245.497683 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -71.042 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: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -752.839197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.839197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.839197 (E_RNA) where: Base-Base interactions energy: -510.317 where: short stacking energy: -237.974 Base-Backbone interact. energy: -0.379 local terms energy: -242.143715 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -71.958 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: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -720.375127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.375127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.375127 (E_RNA) where: Base-Base interactions energy: -481.421 where: short stacking energy: -214.632 Base-Backbone interact. energy: -2.644 local terms energy: -236.310585 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -58.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -641.769865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.769865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.769865 (E_RNA) where: Base-Base interactions energy: -428.004 where: short stacking energy: -205.202 Base-Backbone interact. energy: -0.656 local terms energy: -213.109409 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -646.073262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.073262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.073262 (E_RNA) where: Base-Base interactions energy: -438.479 where: short stacking energy: -202.422 Base-Backbone interact. energy: -0.730 local terms energy: -206.864267 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -57.048 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: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -574.560176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.560176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.560176 (E_RNA) where: Base-Base interactions energy: -378.397 where: short stacking energy: -169.707 Base-Backbone interact. energy: -1.079 local terms energy: -195.084262 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -538.189966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.189966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.189966 (E_RNA) where: Base-Base interactions energy: -351.520 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.223 local terms energy: -186.446368 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -449.407280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.407280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.407280 (E_RNA) where: Base-Base interactions energy: -280.558 where: short stacking energy: -140.837 Base-Backbone interact. energy: -0.986 local terms energy: -167.862658 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -216.040790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.040790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.040790 (E_RNA) where: Base-Base interactions energy: -80.855 where: short stacking energy: -72.239 Base-Backbone interact. energy: -1.990 local terms energy: -133.196115 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -6.072 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: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -197.501864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.501864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.501864 (E_RNA) where: Base-Base interactions energy: -77.733 where: short stacking energy: -65.113 Base-Backbone interact. energy: 0.524 local terms energy: -120.293009 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: 2.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -807.599873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.599873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.599873 (E_RNA) where: Base-Base interactions energy: -546.644 where: short stacking energy: -250.189 Base-Backbone interact. energy: -0.793 local terms energy: -260.162822 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -70.776 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: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -749.414870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.414870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.414870 (E_RNA) where: Base-Base interactions energy: -503.763 where: short stacking energy: -210.486 Base-Backbone interact. energy: -1.078 local terms energy: -244.574120 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -70.833 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: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -705.653206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.653206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.653206 (E_RNA) where: Base-Base interactions energy: -488.658 where: short stacking energy: -204.237 Base-Backbone interact. energy: -0.583 local terms energy: -216.412229 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -54.946 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: -654.522501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.522501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.522501 (E_RNA) where: Base-Base interactions energy: -441.890 where: short stacking energy: -217.391 Base-Backbone interact. energy: 0.367 local terms energy: -213.000259 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -63.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -643.977099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.977099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.977099 (E_RNA) where: Base-Base interactions energy: -428.424 where: short stacking energy: -211.631 Base-Backbone interact. energy: -0.032 local terms energy: -215.521056 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -57.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -557.752808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.752808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.752808 (E_RNA) where: Base-Base interactions energy: -368.386 where: short stacking energy: -170.242 Base-Backbone interact. energy: 0.093 local terms energy: -189.460643 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -40.444 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: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -606.483245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.483245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.483245 (E_RNA) where: Base-Base interactions energy: -401.871 where: short stacking energy: -187.637 Base-Backbone interact. energy: -0.297 local terms energy: -204.315565 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -53.100 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: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -424.316986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.316986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.316986 (E_RNA) where: Base-Base interactions energy: -277.914 where: short stacking energy: -126.421 Base-Backbone interact. energy: 0.415 local terms energy: -146.817950 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -26.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -271.628454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.628454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.628454 (E_RNA) where: Base-Base interactions energy: -121.145 where: short stacking energy: -71.094 Base-Backbone interact. energy: -2.359 local terms energy: -148.124208 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -7.538 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: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -211.600872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.600872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.600872 (E_RNA) where: Base-Base interactions energy: -80.882 where: short stacking energy: -65.100 Base-Backbone interact. energy: 1.631 local terms energy: -132.349347 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -789.171169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.171169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.171169 (E_RNA) where: Base-Base interactions energy: -539.588 where: short stacking energy: -233.794 Base-Backbone interact. energy: 0.035 local terms energy: -249.618219 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -72.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -751.088120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.088120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.088120 (E_RNA) where: Base-Base interactions energy: -510.840 where: short stacking energy: -218.952 Base-Backbone interact. energy: 3.928 local terms energy: -244.175958 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -66.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -698.937263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.937263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.937263 (E_RNA) where: Base-Base interactions energy: -470.408 where: short stacking energy: -201.674 Base-Backbone interact. energy: -0.757 local terms energy: -227.772524 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -653.545901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.545901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.545901 (E_RNA) where: Base-Base interactions energy: -421.835 where: short stacking energy: -207.934 Base-Backbone interact. energy: 0.981 local terms energy: -232.691871 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -38.923 tors. eta vs tors. theta energy: -69.374 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: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -597.794122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.794122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.794122 (E_RNA) where: Base-Base interactions energy: -386.334 where: short stacking energy: -192.916 Base-Backbone interact. energy: -0.503 local terms energy: -210.957107 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -53.393 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: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -575.705947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.705947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.705947 (E_RNA) where: Base-Base interactions energy: -377.542 where: short stacking energy: -183.606 Base-Backbone interact. energy: -1.410 local terms energy: -196.754220 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -56.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -569.198253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.198253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.198253 (E_RNA) where: Base-Base interactions energy: -379.856 where: short stacking energy: -160.581 Base-Backbone interact. energy: 0.695 local terms energy: -190.036459 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -52.359 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: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -442.384310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.384310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.384310 (E_RNA) where: Base-Base interactions energy: -261.393 where: short stacking energy: -135.420 Base-Backbone interact. energy: -0.534 local terms energy: -180.457370 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -27.685 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: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -240.522802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.522802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.522802 (E_RNA) where: Base-Base interactions energy: -114.065 where: short stacking energy: -65.536 Base-Backbone interact. energy: -0.916 local terms energy: -125.541541 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: 5.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -233.552186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.552186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.552186 (E_RNA) where: Base-Base interactions energy: -113.994 where: short stacking energy: -84.961 Base-Backbone interact. energy: -0.728 local terms energy: -118.830194 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -5.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -821.275163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.275163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.275163 (E_RNA) where: Base-Base interactions energy: -581.806 where: short stacking energy: -259.043 Base-Backbone interact. energy: 0.230 local terms energy: -239.698675 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -75.773 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: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -752.232615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.232615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.232615 (E_RNA) where: Base-Base interactions energy: -500.840 where: short stacking energy: -240.191 Base-Backbone interact. energy: -1.538 local terms energy: -249.854323 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -76.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -712.393224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.393224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.393224 (E_RNA) where: Base-Base interactions energy: -481.839 where: short stacking energy: -216.339 Base-Backbone interact. energy: -1.073 local terms energy: -229.480684 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -66.671 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: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -667.534762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.534762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.534762 (E_RNA) where: Base-Base interactions energy: -447.498 where: short stacking energy: -209.267 Base-Backbone interact. energy: -1.349 local terms energy: -218.687530 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -54.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -610.638325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.638325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.638325 (E_RNA) where: Base-Base interactions energy: -407.936 where: short stacking energy: -195.060 Base-Backbone interact. energy: -2.403 local terms energy: -200.299579 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -52.205 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -588.230572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.230572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.230572 (E_RNA) where: Base-Base interactions energy: -394.950 where: short stacking energy: -175.806 Base-Backbone interact. energy: -1.769 local terms energy: -191.511782 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -44.160 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: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -542.310108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.310108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.310108 (E_RNA) where: Base-Base interactions energy: -354.781 where: short stacking energy: -154.635 Base-Backbone interact. energy: -1.007 local terms energy: -186.521670 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -450.149643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.149643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.149643 (E_RNA) where: Base-Base interactions energy: -272.113 where: short stacking energy: -141.103 Base-Backbone interact. energy: 1.262 local terms energy: -179.297968 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -289.770174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.770174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.770174 (E_RNA) where: Base-Base interactions energy: -148.960 where: short stacking energy: -84.417 Base-Backbone interact. energy: -0.430 local terms energy: -140.380086 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -10.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -216.607429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.607429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.607429 (E_RNA) where: Base-Base interactions energy: -79.948 where: short stacking energy: -65.925 Base-Backbone interact. energy: -2.599 local terms energy: -134.061118 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -795.635504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.635504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.635504 (E_RNA) where: Base-Base interactions energy: -546.885 where: short stacking energy: -241.628 Base-Backbone interact. energy: 2.071 local terms energy: -250.821910 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -50.674 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -69.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -745.597491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.597491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.597491 (E_RNA) where: Base-Base interactions energy: -505.106 where: short stacking energy: -235.517 Base-Backbone interact. energy: -0.725 local terms energy: -239.766661 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -73.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -719.529694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.529694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.529694 (E_RNA) where: Base-Base interactions energy: -498.270 where: short stacking energy: -213.027 Base-Backbone interact. energy: -2.730 local terms energy: -218.530278 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -49.282 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -55.441 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: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -669.074759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.074759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.074759 (E_RNA) where: Base-Base interactions energy: -437.177 where: short stacking energy: -216.412 Base-Backbone interact. energy: -0.455 local terms energy: -231.442194 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -71.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -570.621115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.621115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.621115 (E_RNA) where: Base-Base interactions energy: -371.510 where: short stacking energy: -153.320 Base-Backbone interact. energy: -1.788 local terms energy: -197.323129 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -39.565 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: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -583.537172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.537172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.537172 (E_RNA) where: Base-Base interactions energy: -384.082 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.985 local terms energy: -198.470480 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -34.305 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -44.861 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: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -461.326965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.326965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.326965 (E_RNA) where: Base-Base interactions energy: -276.626 where: short stacking energy: -135.409 Base-Backbone interact. energy: -1.190 local terms energy: -183.510517 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -530.411817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.411817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.411817 (E_RNA) where: Base-Base interactions energy: -340.974 where: short stacking energy: -145.253 Base-Backbone interact. energy: -2.505 local terms energy: -186.933217 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -41.395 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: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -253.967970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.967970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.967970 (E_RNA) where: Base-Base interactions energy: -122.345 where: short stacking energy: -80.935 Base-Backbone interact. energy: 1.145 local terms energy: -132.768678 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -27.338 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: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -222.494524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.494524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.494524 (E_RNA) where: Base-Base interactions energy: -98.958 where: short stacking energy: -78.554 Base-Backbone interact. energy: 1.502 local terms energy: -125.038743 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -811.186328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.186328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.186328 (E_RNA) where: Base-Base interactions energy: -560.156 where: short stacking energy: -238.685 Base-Backbone interact. energy: 0.714 local terms energy: -251.743630 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -72.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -755.749591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.749591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.749591 (E_RNA) where: Base-Base interactions energy: -503.857 where: short stacking energy: -239.232 Base-Backbone interact. energy: 0.350 local terms energy: -252.242597 where: bonds (distance) C4'-P energy: -51.780 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -78.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -718.154882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.154882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.154882 (E_RNA) where: Base-Base interactions energy: -475.057 where: short stacking energy: -210.913 Base-Backbone interact. energy: -2.434 local terms energy: -240.663520 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -61.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -681.566128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.566128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.566128 (E_RNA) where: Base-Base interactions energy: -451.717 where: short stacking energy: -207.435 Base-Backbone interact. energy: -0.928 local terms energy: -228.920926 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -59.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -584.303028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.303028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.303028 (E_RNA) where: Base-Base interactions energy: -389.512 where: short stacking energy: -182.601 Base-Backbone interact. energy: -1.285 local terms energy: -193.506381 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -39.097 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: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -559.100116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.100116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.100116 (E_RNA) where: Base-Base interactions energy: -365.829 where: short stacking energy: -169.809 Base-Backbone interact. energy: -0.649 local terms energy: -192.622384 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -465.458139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.458139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.458139 (E_RNA) where: Base-Base interactions energy: -291.353 where: short stacking energy: -136.440 Base-Backbone interact. energy: 2.019 local terms energy: -176.124600 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -24.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -500.058371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.058371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.058371 (E_RNA) where: Base-Base interactions energy: -316.064 where: short stacking energy: -138.660 Base-Backbone interact. energy: 3.530 local terms energy: -187.524205 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -227.192173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.192173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.192173 (E_RNA) where: Base-Base interactions energy: -89.925 where: short stacking energy: -72.476 Base-Backbone interact. energy: 0.537 local terms energy: -137.804241 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -17.204 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: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -204.037944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.037944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.037944 (E_RNA) where: Base-Base interactions energy: -86.204 where: short stacking energy: -60.069 Base-Backbone interact. energy: -0.034 local terms energy: -117.799317 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -25.581 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: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -805.719082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.719082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.719082 (E_RNA) where: Base-Base interactions energy: -549.903 where: short stacking energy: -245.104 Base-Backbone interact. energy: -0.811 local terms energy: -255.004591 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -51.437 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -73.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -746.752894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.752894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.752894 (E_RNA) where: Base-Base interactions energy: -501.155 where: short stacking energy: -234.156 Base-Backbone interact. energy: -1.652 local terms energy: -243.945967 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -71.100 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: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -721.375327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.375327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.375327 (E_RNA) where: Base-Base interactions energy: -474.357 where: short stacking energy: -218.505 Base-Backbone interact. energy: -1.425 local terms energy: -245.593495 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -55.199 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -62.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -658.453254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.453254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.453254 (E_RNA) where: Base-Base interactions energy: -430.315 where: short stacking energy: -199.003 Base-Backbone interact. energy: -2.127 local terms energy: -226.011278 where: bonds (distance) C4'-P energy: -48.002 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -67.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -597.112422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.112422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.112422 (E_RNA) where: Base-Base interactions energy: -388.353 where: short stacking energy: -175.146 Base-Backbone interact. energy: 0.380 local terms energy: -209.139824 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -522.487712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.487712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.487712 (E_RNA) where: Base-Base interactions energy: -334.833 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.452 local terms energy: -187.201982 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -512.241541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.241541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.241541 (E_RNA) where: Base-Base interactions energy: -329.152 where: short stacking energy: -161.777 Base-Backbone interact. energy: -0.588 local terms energy: -182.501506 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -452.239765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.239765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.239765 (E_RNA) where: Base-Base interactions energy: -286.622 where: short stacking energy: -122.844 Base-Backbone interact. energy: -1.720 local terms energy: -163.897372 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -29.999 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: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -231.262876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.262876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.262876 (E_RNA) where: Base-Base interactions energy: -85.715 where: short stacking energy: -75.996 Base-Backbone interact. energy: -0.475 local terms energy: -145.072505 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -4.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -203.454651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.454651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.454651 (E_RNA) where: Base-Base interactions energy: -71.517 where: short stacking energy: -52.466 Base-Backbone interact. energy: -0.212 local terms energy: -131.725726 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -2.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -800.162679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.162679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.162679 (E_RNA) where: Base-Base interactions energy: -535.137 where: short stacking energy: -234.115 Base-Backbone interact. energy: 1.686 local terms energy: -266.711653 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -57.137 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -73.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -733.648695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.648695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.648695 (E_RNA) where: Base-Base interactions energy: -500.113 where: short stacking energy: -225.657 Base-Backbone interact. energy: -1.350 local terms energy: -232.185685 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -66.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -730.758403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.758403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.758403 (E_RNA) where: Base-Base interactions energy: -499.783 where: short stacking energy: -237.971 Base-Backbone interact. energy: -0.263 local terms energy: -230.712834 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -69.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -679.894509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.894509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.894509 (E_RNA) where: Base-Base interactions energy: -449.690 where: short stacking energy: -219.260 Base-Backbone interact. energy: -0.652 local terms energy: -229.552634 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -41.414 tors. eta vs tors. theta energy: -54.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -594.577491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.577491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.577491 (E_RNA) where: Base-Base interactions energy: -387.699 where: short stacking energy: -191.721 Base-Backbone interact. energy: 1.609 local terms energy: -208.487873 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -52.588 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: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -521.448663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.448663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.448663 (E_RNA) where: Base-Base interactions energy: -345.339 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.478 local terms energy: -175.631814 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -504.911433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.911433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.911433 (E_RNA) where: Base-Base interactions energy: -321.287 where: short stacking energy: -140.280 Base-Backbone interact. energy: 3.745 local terms energy: -187.369018 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -29.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -471.385162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.385162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.385162 (E_RNA) where: Base-Base interactions energy: -304.083 where: short stacking energy: -136.911 Base-Backbone interact. energy: -0.687 local terms energy: -166.614441 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -212.111538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.111538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.111538 (E_RNA) where: Base-Base interactions energy: -65.749 where: short stacking energy: -62.373 Base-Backbone interact. energy: -0.247 local terms energy: -146.115683 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -19.882 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: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -237.341900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.341900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.341900 (E_RNA) where: Base-Base interactions energy: -103.939 where: short stacking energy: -61.015 Base-Backbone interact. energy: -1.186 local terms energy: -132.217405 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: 1.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -799.133926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.133926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.133926 (E_RNA) where: Base-Base interactions energy: -542.184 where: short stacking energy: -241.344 Base-Backbone interact. energy: -0.451 local terms energy: -256.498699 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -78.571 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: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -735.911292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.911292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.911292 (E_RNA) where: Base-Base interactions energy: -502.023 where: short stacking energy: -224.096 Base-Backbone interact. energy: 1.413 local terms energy: -235.301695 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -64.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -713.497151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.497151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.497151 (E_RNA) where: Base-Base interactions energy: -473.713 where: short stacking energy: -207.400 Base-Backbone interact. energy: -0.965 local terms energy: -238.818986 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -62.642 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: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -675.192468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.192468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.192468 (E_RNA) where: Base-Base interactions energy: -436.808 where: short stacking energy: -208.873 Base-Backbone interact. energy: -2.030 local terms energy: -236.355018 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -61.655 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: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -614.613644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.613644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.613644 (E_RNA) where: Base-Base interactions energy: -411.080 where: short stacking energy: -186.518 Base-Backbone interact. energy: -0.442 local terms energy: -203.091296 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -46.713 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: 342 Temperature: 1.150000 Total energy: -541.849948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.849948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.849948 (E_RNA) where: Base-Base interactions energy: -348.620 where: short stacking energy: -151.248 Base-Backbone interact. energy: 0.354 local terms energy: -193.583643 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -493.672687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.672687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.672687 (E_RNA) where: Base-Base interactions energy: -320.649 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.530 local terms energy: -172.494470 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -35.909 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: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -431.950116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.950116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.950116 (E_RNA) where: Base-Base interactions energy: -278.291 where: short stacking energy: -119.698 Base-Backbone interact. energy: 0.476 local terms energy: -154.135363 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -22.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -281.915303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.915303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.915303 (E_RNA) where: Base-Base interactions energy: -134.773 where: short stacking energy: -74.328 Base-Backbone interact. energy: -1.460 local terms energy: -145.682006 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -0.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -222.160915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.160915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.160915 (E_RNA) where: Base-Base interactions energy: -81.130 where: short stacking energy: -78.380 Base-Backbone interact. energy: -0.902 local terms energy: -140.129107 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -8.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -792.761199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.761199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.761199 (E_RNA) where: Base-Base interactions energy: -540.890 where: short stacking energy: -241.268 Base-Backbone interact. energy: -1.012 local terms energy: -250.859296 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -75.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -745.054961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.054961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.054961 (E_RNA) where: Base-Base interactions energy: -501.529 where: short stacking energy: -226.906 Base-Backbone interact. energy: -0.742 local terms energy: -242.784574 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -66.492 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: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -722.512456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.512456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.512456 (E_RNA) where: Base-Base interactions energy: -487.661 where: short stacking energy: -227.479 Base-Backbone interact. energy: -1.137 local terms energy: -233.714542 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -66.711 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: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -662.170266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.170266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.170266 (E_RNA) where: Base-Base interactions energy: -442.760 where: short stacking energy: -212.714 Base-Backbone interact. energy: -0.802 local terms energy: -218.608402 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -56.651 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: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -598.755683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.755683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.755683 (E_RNA) where: Base-Base interactions energy: -409.220 where: short stacking energy: -181.080 Base-Backbone interact. energy: -0.782 local terms energy: -188.753060 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -561.320579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.320579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.320579 (E_RNA) where: Base-Base interactions energy: -366.335 where: short stacking energy: -172.224 Base-Backbone interact. energy: -0.473 local terms energy: -194.512058 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -461.558038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.558038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.558038 (E_RNA) where: Base-Base interactions energy: -299.644 where: short stacking energy: -138.490 Base-Backbone interact. energy: 3.245 local terms energy: -165.159505 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -15.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -465.224463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.224463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.224463 (E_RNA) where: Base-Base interactions energy: -300.374 where: short stacking energy: -133.191 Base-Backbone interact. energy: -2.201 local terms energy: -162.650035 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -269.644069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.644069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.644069 (E_RNA) where: Base-Base interactions energy: -122.280 where: short stacking energy: -80.360 Base-Backbone interact. energy: -1.499 local terms energy: -145.864889 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -4.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -213.973862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.973862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.973862 (E_RNA) where: Base-Base interactions energy: -98.058 where: short stacking energy: -62.122 Base-Backbone interact. energy: 1.830 local terms energy: -117.745560 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: 0.521 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: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -802.886478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.886478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.886478 (E_RNA) where: Base-Base interactions energy: -555.037 where: short stacking energy: -247.817 Base-Backbone interact. energy: -0.283 local terms energy: -247.566870 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -77.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -743.397167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.397167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.397167 (E_RNA) where: Base-Base interactions energy: -495.307 where: short stacking energy: -230.254 Base-Backbone interact. energy: -0.300 local terms energy: -247.790582 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -72.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -727.433063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.433063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.433063 (E_RNA) where: Base-Base interactions energy: -501.434 where: short stacking energy: -214.595 Base-Backbone interact. energy: -0.811 local terms energy: -225.188126 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -63.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -652.763965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.763965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.763965 (E_RNA) where: Base-Base interactions energy: -435.663 where: short stacking energy: -204.278 Base-Backbone interact. energy: 0.763 local terms energy: -217.863742 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -53.346 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: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -590.197570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.197570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.197570 (E_RNA) where: Base-Base interactions energy: -388.375 where: short stacking energy: -170.402 Base-Backbone interact. energy: -2.102 local terms energy: -199.720303 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -44.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -575.665321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.665321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.665321 (E_RNA) where: Base-Base interactions energy: -375.410 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.588 local terms energy: -199.667369 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -529.943597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.943597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.943597 (E_RNA) where: Base-Base interactions energy: -356.003 where: short stacking energy: -150.497 Base-Backbone interact. energy: -0.534 local terms energy: -173.406537 where: bonds (distance) C4'-P energy: -40.040 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -437.775290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.775290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.775290 (E_RNA) where: Base-Base interactions energy: -271.113 where: short stacking energy: -122.791 Base-Backbone interact. energy: 1.469 local terms energy: -168.130848 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -273.847611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.847611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.847611 (E_RNA) where: Base-Base interactions energy: -129.934 where: short stacking energy: -86.120 Base-Backbone interact. energy: -1.110 local terms energy: -142.803586 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -6.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -228.722584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.722584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.722584 (E_RNA) where: Base-Base interactions energy: -88.493 where: short stacking energy: -65.156 Base-Backbone interact. energy: -0.312 local terms energy: -139.917169 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: 1.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -802.323989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.323989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.323989 (E_RNA) where: Base-Base interactions energy: -557.156 where: short stacking energy: -251.481 Base-Backbone interact. energy: -1.389 local terms energy: -243.778472 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -75.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -747.486755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.486755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.486755 (E_RNA) where: Base-Base interactions energy: -504.990 where: short stacking energy: -231.421 Base-Backbone interact. energy: -1.220 local terms energy: -241.277296 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -70.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -726.257023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.257023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.257023 (E_RNA) where: Base-Base interactions energy: -489.882 where: short stacking energy: -217.101 Base-Backbone interact. energy: -0.487 local terms energy: -235.888119 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -66.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -644.957745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.957745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.957745 (E_RNA) where: Base-Base interactions energy: -431.692 where: short stacking energy: -208.476 Base-Backbone interact. energy: -0.931 local terms energy: -212.335004 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -58.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -566.715095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.715095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.715095 (E_RNA) where: Base-Base interactions energy: -387.545 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.829 local terms energy: -178.341485 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -549.274541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.274541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.274541 (E_RNA) where: Base-Base interactions energy: -363.293 where: short stacking energy: -172.845 Base-Backbone interact. energy: -0.863 local terms energy: -185.118167 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -518.601149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.601149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.601149 (E_RNA) where: Base-Base interactions energy: -333.819 where: short stacking energy: -167.918 Base-Backbone interact. energy: -1.296 local terms energy: -183.486842 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -38.755 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: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -440.992788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.992788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.992788 (E_RNA) where: Base-Base interactions energy: -283.015 where: short stacking energy: -135.673 Base-Backbone interact. energy: 0.351 local terms energy: -158.329122 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -22.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -277.436513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.436513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.436513 (E_RNA) where: Base-Base interactions energy: -143.797 where: short stacking energy: -70.310 Base-Backbone interact. energy: -0.969 local terms energy: -132.670714 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: 1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -199.322681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.322681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.322681 (E_RNA) where: Base-Base interactions energy: -86.447 where: short stacking energy: -64.513 Base-Backbone interact. energy: -0.629 local terms energy: -112.246922 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -27.452 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: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -802.367516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.367516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.367516 (E_RNA) where: Base-Base interactions energy: -549.111 where: short stacking energy: -256.188 Base-Backbone interact. energy: -0.763 local terms energy: -252.493826 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -56.203 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -73.607 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: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -734.943091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.943091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.943091 (E_RNA) where: Base-Base interactions energy: -496.738 where: short stacking energy: -233.359 Base-Backbone interact. energy: -1.309 local terms energy: -236.896432 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -67.945 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: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -728.263406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.263406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.263406 (E_RNA) where: Base-Base interactions energy: -494.740 where: short stacking energy: -219.081 Base-Backbone interact. energy: -1.389 local terms energy: -232.134134 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -64.794 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: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -652.823019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.823019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.823019 (E_RNA) where: Base-Base interactions energy: -433.805 where: short stacking energy: -198.444 Base-Backbone interact. energy: -0.703 local terms energy: -218.314639 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -55.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -523.779355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.779355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.779355 (E_RNA) where: Base-Base interactions energy: -340.181 where: short stacking energy: -159.144 Base-Backbone interact. energy: 0.020 local terms energy: -183.618416 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -551.795006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.795006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.795006 (E_RNA) where: Base-Base interactions energy: -366.422 where: short stacking energy: -153.678 Base-Backbone interact. energy: -1.710 local terms energy: -183.663365 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -551.884268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.884268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.884268 (E_RNA) where: Base-Base interactions energy: -335.182 where: short stacking energy: -158.952 Base-Backbone interact. energy: -1.798 local terms energy: -214.904395 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -53.240 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -406.771156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.771156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.771156 (E_RNA) where: Base-Base interactions energy: -247.836 where: short stacking energy: -115.004 Base-Backbone interact. energy: -1.597 local terms energy: -157.337786 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -14.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -308.659020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.659020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.659020 (E_RNA) where: Base-Base interactions energy: -166.210 where: short stacking energy: -93.976 Base-Backbone interact. energy: -0.691 local terms energy: -141.757973 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -8.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -208.436287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.436287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.436287 (E_RNA) where: Base-Base interactions energy: -80.911 where: short stacking energy: -37.900 Base-Backbone interact. energy: -2.070 local terms energy: -125.454821 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: 8.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -817.947004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.947004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.947004 (E_RNA) where: Base-Base interactions energy: -551.314 where: short stacking energy: -238.711 Base-Backbone interact. energy: -0.125 local terms energy: -266.507255 where: bonds (distance) C4'-P energy: -53.188 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -70.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -737.974384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.974384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.974384 (E_RNA) where: Base-Base interactions energy: -477.537 where: short stacking energy: -219.574 Base-Backbone interact. energy: -0.824 local terms energy: -259.613744 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -74.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -715.819761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.819761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.819761 (E_RNA) where: Base-Base interactions energy: -477.486 where: short stacking energy: -223.443 Base-Backbone interact. energy: -1.579 local terms energy: -236.755002 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -68.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -650.739015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.739015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.739015 (E_RNA) where: Base-Base interactions energy: -425.466 where: short stacking energy: -207.723 Base-Backbone interact. energy: -0.716 local terms energy: -224.556720 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -59.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -546.073269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.073269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.073269 (E_RNA) where: Base-Base interactions energy: -365.181 where: short stacking energy: -147.603 Base-Backbone interact. energy: -0.836 local terms energy: -180.056136 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -29.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -557.018933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.018933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.018933 (E_RNA) where: Base-Base interactions energy: -347.202 where: short stacking energy: -172.982 Base-Backbone interact. energy: -0.301 local terms energy: -209.516483 where: bonds (distance) C4'-P energy: -52.228 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -45.048 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: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -543.948760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.948760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.948760 (E_RNA) where: Base-Base interactions energy: -353.632 where: short stacking energy: -149.287 Base-Backbone interact. energy: -1.176 local terms energy: -189.141393 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -410.048394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.048394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.048394 (E_RNA) where: Base-Base interactions energy: -252.268 where: short stacking energy: -126.361 Base-Backbone interact. energy: -1.078 local terms energy: -156.702692 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -18.370 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: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -292.358007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.358007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.358007 (E_RNA) where: Base-Base interactions energy: -133.068 where: short stacking energy: -72.562 Base-Backbone interact. energy: -1.199 local terms energy: -158.091090 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -25.632 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: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -215.847752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.847752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.847752 (E_RNA) where: Base-Base interactions energy: -81.266 where: short stacking energy: -62.528 Base-Backbone interact. energy: -2.737 local terms energy: -131.844462 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -0.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -806.197656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.197656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.197656 (E_RNA) where: Base-Base interactions energy: -559.064 where: short stacking energy: -251.384 Base-Backbone interact. energy: 0.356 local terms energy: -247.490518 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -74.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -719.554019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.554019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.554019 (E_RNA) where: Base-Base interactions energy: -478.901 where: short stacking energy: -220.130 Base-Backbone interact. energy: -1.237 local terms energy: -239.416046 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -68.019 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: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -734.012039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.012039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.012039 (E_RNA) where: Base-Base interactions energy: -497.789 where: short stacking energy: -232.072 Base-Backbone interact. energy: -1.489 local terms energy: -234.734574 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -65.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -632.220063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.220063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.220063 (E_RNA) where: Base-Base interactions energy: -419.171 where: short stacking energy: -195.016 Base-Backbone interact. energy: -1.666 local terms energy: -211.382959 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -572.475057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.475057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.475057 (E_RNA) where: Base-Base interactions energy: -365.433 where: short stacking energy: -172.783 Base-Backbone interact. energy: -0.603 local terms energy: -206.438514 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -538.188158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.188158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.188158 (E_RNA) where: Base-Base interactions energy: -347.023 where: short stacking energy: -147.999 Base-Backbone interact. energy: -1.992 local terms energy: -189.172991 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -27.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -541.521579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.521579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.521579 (E_RNA) where: Base-Base interactions energy: -354.575 where: short stacking energy: -151.490 Base-Backbone interact. energy: -0.087 local terms energy: -186.860111 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -417.758960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.758960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.758960 (E_RNA) where: Base-Base interactions energy: -252.861 where: short stacking energy: -125.513 Base-Backbone interact. energy: 0.429 local terms energy: -165.327035 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -26.497 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: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -277.305676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.305676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.305676 (E_RNA) where: Base-Base interactions energy: -122.084 where: short stacking energy: -83.910 Base-Backbone interact. energy: 0.611 local terms energy: -155.832968 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -2.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -194.777898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.777898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.777898 (E_RNA) where: Base-Base interactions energy: -65.672 where: short stacking energy: -64.429 Base-Backbone interact. energy: 1.690 local terms energy: -130.795452 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -807.566875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.566875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.566875 (E_RNA) where: Base-Base interactions energy: -547.111 where: short stacking energy: -239.429 Base-Backbone interact. energy: 0.312 local terms energy: -260.766898 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -60.883 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -74.814 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: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -742.147873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.147873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.147873 (E_RNA) where: Base-Base interactions energy: -513.955 where: short stacking energy: -235.363 Base-Backbone interact. energy: -1.217 local terms energy: -226.975199 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -64.649 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: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -707.850005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.850005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.850005 (E_RNA) where: Base-Base interactions energy: -476.216 where: short stacking energy: -212.891 Base-Backbone interact. energy: -1.781 local terms energy: -229.853247 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -64.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -647.892064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.892064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.892064 (E_RNA) where: Base-Base interactions energy: -448.142 where: short stacking energy: -190.644 Base-Backbone interact. energy: -0.703 local terms energy: -199.047587 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -50.055 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: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -550.175743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.175743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.175743 (E_RNA) where: Base-Base interactions energy: -364.269 where: short stacking energy: -182.207 Base-Backbone interact. energy: 0.517 local terms energy: -186.423353 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -40.304 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: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -550.487253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.487253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.487253 (E_RNA) where: Base-Base interactions energy: -363.908 where: short stacking energy: -163.835 Base-Backbone interact. energy: -2.578 local terms energy: -184.001258 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -43.286 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: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -486.062460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.062460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.062460 (E_RNA) where: Base-Base interactions energy: -329.502 where: short stacking energy: -156.311 Base-Backbone interact. energy: 1.048 local terms energy: -157.609175 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -32.271 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: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -297.526757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.526757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.526757 (E_RNA) where: Base-Base interactions energy: -136.133 where: short stacking energy: -81.642 Base-Backbone interact. energy: 0.185 local terms energy: -161.578715 where: bonds (distance) C4'-P energy: -49.571 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -2.035 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: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -421.677146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.677146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.677146 (E_RNA) where: Base-Base interactions energy: -269.687 where: short stacking energy: -137.683 Base-Backbone interact. energy: -1.327 local terms energy: -150.662562 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -26.889 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: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -207.038191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.038191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.038191 (E_RNA) where: Base-Base interactions energy: -92.011 where: short stacking energy: -81.054 Base-Backbone interact. energy: 0.645 local terms energy: -115.671956 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -816.283205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.283205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.283205 (E_RNA) where: Base-Base interactions energy: -559.444 where: short stacking energy: -257.552 Base-Backbone interact. energy: -0.334 local terms energy: -256.505458 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -39.675 tors. eta vs tors. theta energy: -78.053 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: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -718.580102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.580102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.580102 (E_RNA) where: Base-Base interactions energy: -503.090 where: short stacking energy: -224.513 Base-Backbone interact. energy: -2.260 local terms energy: -213.230563 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -63.362 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: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -698.770668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.770668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.770668 (E_RNA) where: Base-Base interactions energy: -469.268 where: short stacking energy: -217.780 Base-Backbone interact. energy: -2.076 local terms energy: -227.426246 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -60.200 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: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -701.381607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.381607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.381607 (E_RNA) where: Base-Base interactions energy: -464.014 where: short stacking energy: -216.748 Base-Backbone interact. energy: -1.027 local terms energy: -236.341098 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -73.229 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: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -613.234182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.234182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.234182 (E_RNA) where: Base-Base interactions energy: -415.158 where: short stacking energy: -183.630 Base-Backbone interact. energy: -2.423 local terms energy: -195.652338 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -50.507 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: 350 Temperature: 1.150000 Total energy: -519.507759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.507759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.507759 (E_RNA) where: Base-Base interactions energy: -342.402 where: short stacking energy: -155.022 Base-Backbone interact. energy: -0.273 local terms energy: -176.833021 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -28.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -508.344313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.344313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.344313 (E_RNA) where: Base-Base interactions energy: -334.878 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.558 local terms energy: -172.908436 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -36.197 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: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -299.862866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.862866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.862866 (E_RNA) where: Base-Base interactions energy: -153.010 where: short stacking energy: -93.245 Base-Backbone interact. energy: -0.584 local terms energy: -146.269091 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -14.904 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: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -433.580511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.580511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.580511 (E_RNA) where: Base-Base interactions energy: -268.466 where: short stacking energy: -115.493 Base-Backbone interact. energy: 2.530 local terms energy: -167.644937 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -30.629 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: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -232.971863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.971863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.971863 (E_RNA) where: Base-Base interactions energy: -83.536 where: short stacking energy: -64.061 Base-Backbone interact. energy: -0.424 local terms energy: -149.012196 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -23.390 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: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -791.360039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.360039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.360039 (E_RNA) where: Base-Base interactions energy: -544.134 where: short stacking energy: -252.306 Base-Backbone interact. energy: -0.229 local terms energy: -246.996541 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -74.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -739.235524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.235524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.235524 (E_RNA) where: Base-Base interactions energy: -504.772 where: short stacking energy: -226.572 Base-Backbone interact. energy: -1.341 local terms energy: -233.122954 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -70.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -697.968665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.968665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.968665 (E_RNA) where: Base-Base interactions energy: -474.974 where: short stacking energy: -212.836 Base-Backbone interact. energy: 0.620 local terms energy: -223.614423 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -59.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -704.240688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.240688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.240688 (E_RNA) where: Base-Base interactions energy: -473.284 where: short stacking energy: -217.680 Base-Backbone interact. energy: -0.473 local terms energy: -230.482894 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -70.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -619.259602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.259602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.259602 (E_RNA) where: Base-Base interactions energy: -404.299 where: short stacking energy: -193.840 Base-Backbone interact. energy: -0.717 local terms energy: -214.244014 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -49.818 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: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -506.241210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.241210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.241210 (E_RNA) where: Base-Base interactions energy: -328.465 where: short stacking energy: -149.878 Base-Backbone interact. energy: -0.969 local terms energy: -176.807463 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -515.609143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.609143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.609143 (E_RNA) where: Base-Base interactions energy: -338.686 where: short stacking energy: -150.862 Base-Backbone interact. energy: 1.930 local terms energy: -178.853065 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -437.873677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.873677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.873677 (E_RNA) where: Base-Base interactions energy: -261.821 where: short stacking energy: -120.123 Base-Backbone interact. energy: -0.636 local terms energy: -175.416694 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -294.006369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.006369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.006369 (E_RNA) where: Base-Base interactions energy: -155.244 where: short stacking energy: -88.503 Base-Backbone interact. energy: -0.079 local terms energy: -138.683421 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -5.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -237.687888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.687888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.687888 (E_RNA) where: Base-Base interactions energy: -93.134 where: short stacking energy: -84.448 Base-Backbone interact. energy: 3.052 local terms energy: -147.605744 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -17.992 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: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -752.744018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.744018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.744018 (E_RNA) where: Base-Base interactions energy: -502.243 where: short stacking energy: -227.555 Base-Backbone interact. energy: 0.249 local terms energy: -250.750106 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -56.700 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -64.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -782.529894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.529894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.529894 (E_RNA) where: Base-Base interactions energy: -544.366 where: short stacking energy: -233.835 Base-Backbone interact. energy: -0.248 local terms energy: -237.916142 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -73.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -717.134986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.134986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.134986 (E_RNA) where: Base-Base interactions energy: -482.613 where: short stacking energy: -215.101 Base-Backbone interact. energy: -0.525 local terms energy: -233.996773 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -69.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -686.131148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.131148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.131148 (E_RNA) where: Base-Base interactions energy: -467.039 where: short stacking energy: -207.385 Base-Backbone interact. energy: -0.661 local terms energy: -218.430841 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -58.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -574.374479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.374479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.374479 (E_RNA) where: Base-Base interactions energy: -371.744 where: short stacking energy: -158.108 Base-Backbone interact. energy: 0.093 local terms energy: -202.723450 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -516.602615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.602615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.602615 (E_RNA) where: Base-Base interactions energy: -342.498 where: short stacking energy: -157.761 Base-Backbone interact. energy: 0.291 local terms energy: -174.396403 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -30.012 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: 352 Temperature: 1.200000 Total energy: -527.586155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.586155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.586155 (E_RNA) where: Base-Base interactions energy: -357.932 where: short stacking energy: -154.843 Base-Backbone interact. energy: -0.857 local terms energy: -168.797000 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -33.545 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: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -421.431432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.431432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.431432 (E_RNA) where: Base-Base interactions energy: -244.333 where: short stacking energy: -122.625 Base-Backbone interact. energy: 3.584 local terms energy: -180.682119 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -29.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -266.010310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.010310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.010310 (E_RNA) where: Base-Base interactions energy: -117.883 where: short stacking energy: -72.051 Base-Backbone interact. energy: 1.599 local terms energy: -149.726963 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -24.977 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: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -229.189603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.189603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.189603 (E_RNA) where: Base-Base interactions energy: -96.708 where: short stacking energy: -60.848 Base-Backbone interact. energy: -1.037 local terms energy: -131.444932 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -46.961 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: 10.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -761.412504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.412504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.412504 (E_RNA) where: Base-Base interactions energy: -513.451 where: short stacking energy: -227.643 Base-Backbone interact. energy: -0.140 local terms energy: -247.821100 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -52.005 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -70.905 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: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -768.432414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.432414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.432414 (E_RNA) where: Base-Base interactions energy: -530.721 where: short stacking energy: -224.943 Base-Backbone interact. energy: -0.790 local terms energy: -236.921037 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -76.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -713.336106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.336106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.336106 (E_RNA) where: Base-Base interactions energy: -475.691 where: short stacking energy: -230.066 Base-Backbone interact. energy: -0.145 local terms energy: -237.500425 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -70.984 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: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -679.359739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.359739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.359739 (E_RNA) where: Base-Base interactions energy: -463.059 where: short stacking energy: -209.274 Base-Backbone interact. energy: -0.277 local terms energy: -216.024089 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -56.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -598.284524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.284524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.284524 (E_RNA) where: Base-Base interactions energy: -398.618 where: short stacking energy: -176.831 Base-Backbone interact. energy: 0.577 local terms energy: -200.244104 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -508.938192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.938192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.938192 (E_RNA) where: Base-Base interactions energy: -319.867 where: short stacking energy: -148.933 Base-Backbone interact. energy: -1.323 local terms energy: -187.747998 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -26.150 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: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -548.524720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.524720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.524720 (E_RNA) where: Base-Base interactions energy: -350.858 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.619 local terms energy: -197.047765 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -457.091979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.091979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.091979 (E_RNA) where: Base-Base interactions energy: -277.886 where: short stacking energy: -149.338 Base-Backbone interact. energy: 0.470 local terms energy: -179.675671 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -295.158532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.158532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.158532 (E_RNA) where: Base-Base interactions energy: -158.167 where: short stacking energy: -109.019 Base-Backbone interact. energy: 0.132 local terms energy: -137.123538 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -215.791665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.791665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.791665 (E_RNA) where: Base-Base interactions energy: -84.976 where: short stacking energy: -66.079 Base-Backbone interact. energy: -0.855 local terms energy: -129.960174 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: 3.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -794.713792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.713792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.713792 (E_RNA) where: Base-Base interactions energy: -530.702 where: short stacking energy: -237.818 Base-Backbone interact. energy: -0.910 local terms energy: -263.101949 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -76.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -722.435530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.435530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.435530 (E_RNA) where: Base-Base interactions energy: -487.838 where: short stacking energy: -224.180 Base-Backbone interact. energy: -2.559 local terms energy: -232.039092 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -57.166 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -60.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -718.311780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.311780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.311780 (E_RNA) where: Base-Base interactions energy: -473.453 where: short stacking energy: -212.647 Base-Backbone interact. energy: -0.005 local terms energy: -244.853813 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -69.475 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: 354 Temperature: 1.050000 Total energy: -646.878454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.878454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.878454 (E_RNA) where: Base-Base interactions energy: -434.043 where: short stacking energy: -186.215 Base-Backbone interact. energy: -2.807 local terms energy: -210.028866 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -603.858927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.858927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.858927 (E_RNA) where: Base-Base interactions energy: -404.828 where: short stacking energy: -180.690 Base-Backbone interact. energy: -1.608 local terms energy: -197.423267 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -544.810753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.810753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.810753 (E_RNA) where: Base-Base interactions energy: -360.826 where: short stacking energy: -162.097 Base-Backbone interact. energy: 0.260 local terms energy: -184.245293 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -45.339 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: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -540.987497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.987497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.987497 (E_RNA) where: Base-Base interactions energy: -352.206 where: short stacking energy: -171.644 Base-Backbone interact. energy: 0.294 local terms energy: -189.075566 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -36.436 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: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -423.829294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.829294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.829294 (E_RNA) where: Base-Base interactions energy: -241.378 where: short stacking energy: -120.985 Base-Backbone interact. energy: 1.003 local terms energy: -183.454506 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -21.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -286.912451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.912451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.912451 (E_RNA) where: Base-Base interactions energy: -138.949 where: short stacking energy: -89.697 Base-Backbone interact. energy: -0.916 local terms energy: -147.047303 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: 1.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -198.573851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.573851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.573851 (E_RNA) where: Base-Base interactions energy: -61.139 where: short stacking energy: -53.694 Base-Backbone interact. energy: -1.622 local terms energy: -135.812236 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: 9.253 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: 355 Temperature: 0.900000 Total energy: -809.601652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.601652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.601652 (E_RNA) where: Base-Base interactions energy: -544.259 where: short stacking energy: -241.071 Base-Backbone interact. energy: -0.608 local terms energy: -264.734758 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -51.207 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -77.716 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: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -728.845247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.845247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.845247 (E_RNA) where: Base-Base interactions energy: -491.761 where: short stacking energy: -220.295 Base-Backbone interact. energy: -0.880 local terms energy: -236.203724 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -53.406 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -56.847 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: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -690.335135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.335135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.335135 (E_RNA) where: Base-Base interactions energy: -474.326 where: short stacking energy: -214.126 Base-Backbone interact. energy: -0.414 local terms energy: -215.594710 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -67.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -681.577171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.577171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.577171 (E_RNA) where: Base-Base interactions energy: -458.068 where: short stacking energy: -198.211 Base-Backbone interact. energy: -1.285 local terms energy: -222.224593 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -633.866135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.866135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.866135 (E_RNA) where: Base-Base interactions energy: -422.623 where: short stacking energy: -190.335 Base-Backbone interact. energy: -1.496 local terms energy: -209.746840 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -49.110 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: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -535.226071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.226071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.226071 (E_RNA) where: Base-Base interactions energy: -355.437 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.083 local terms energy: -179.706474 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -499.987565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.987565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.987565 (E_RNA) where: Base-Base interactions energy: -335.259 where: short stacking energy: -132.173 Base-Backbone interact. energy: -1.219 local terms energy: -163.509127 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -412.132612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.132612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.132612 (E_RNA) where: Base-Base interactions energy: -243.599 where: short stacking energy: -110.760 Base-Backbone interact. energy: -1.038 local terms energy: -167.495273 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -279.465725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.465725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.465725 (E_RNA) where: Base-Base interactions energy: -143.305 where: short stacking energy: -89.069 Base-Backbone interact. energy: -0.555 local terms energy: -135.605723 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -4.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -220.857062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.857062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.857062 (E_RNA) where: Base-Base interactions energy: -80.691 where: short stacking energy: -33.633 Base-Backbone interact. energy: -0.355 local terms energy: -139.810925 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: 0.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -797.805894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.805894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.805894 (E_RNA) where: Base-Base interactions energy: -538.275 where: short stacking energy: -238.234 Base-Backbone interact. energy: 0.319 local terms energy: -259.849463 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -73.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -723.831382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.831382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.831382 (E_RNA) where: Base-Base interactions energy: -489.721 where: short stacking energy: -225.659 Base-Backbone interact. energy: -0.914 local terms energy: -233.196738 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -62.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -732.111370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.111370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.111370 (E_RNA) where: Base-Base interactions energy: -497.104 where: short stacking energy: -229.374 Base-Backbone interact. energy: -0.210 local terms energy: -234.797583 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -64.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -675.340964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.340964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.340964 (E_RNA) where: Base-Base interactions energy: -461.989 where: short stacking energy: -212.646 Base-Backbone interact. energy: -1.340 local terms energy: -212.011756 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -59.444 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: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -558.121125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.121125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.121125 (E_RNA) where: Base-Base interactions energy: -358.635 where: short stacking energy: -173.030 Base-Backbone interact. energy: -0.889 local terms energy: -198.596405 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -582.675460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.675460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.675460 (E_RNA) where: Base-Base interactions energy: -397.742 where: short stacking energy: -184.420 Base-Backbone interact. energy: -0.296 local terms energy: -184.637666 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -41.056 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: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -521.605167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.605167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.605167 (E_RNA) where: Base-Base interactions energy: -337.736 where: short stacking energy: -151.245 Base-Backbone interact. energy: -1.168 local terms energy: -182.701126 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -39.030 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: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -392.113284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.113284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.113284 (E_RNA) where: Base-Base interactions energy: -223.246 where: short stacking energy: -118.841 Base-Backbone interact. energy: -0.093 local terms energy: -168.774326 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -282.277144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.277144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.277144 (E_RNA) where: Base-Base interactions energy: -138.790 where: short stacking energy: -96.812 Base-Backbone interact. energy: -0.084 local terms energy: -143.402756 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -27.004 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: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -211.804791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.804791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.804791 (E_RNA) where: Base-Base interactions energy: -98.151 where: short stacking energy: -63.582 Base-Backbone interact. energy: 3.012 local terms energy: -116.664972 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -25.218 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: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -792.210954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.210954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.210954 (E_RNA) where: Base-Base interactions energy: -540.734 where: short stacking energy: -239.225 Base-Backbone interact. energy: -0.410 local terms energy: -251.067511 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -73.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -746.263786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.263786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.263786 (E_RNA) where: Base-Base interactions energy: -488.004 where: short stacking energy: -220.399 Base-Backbone interact. energy: -0.392 local terms energy: -257.867128 where: bonds (distance) C4'-P energy: -54.111 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -72.907 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: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -738.699012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.699012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.699012 (E_RNA) where: Base-Base interactions energy: -495.308 where: short stacking energy: -211.821 Base-Backbone interact. energy: 0.097 local terms energy: -243.488266 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -63.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -653.494279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.494279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.494279 (E_RNA) where: Base-Base interactions energy: -444.406 where: short stacking energy: -198.310 Base-Backbone interact. energy: -2.037 local terms energy: -207.050618 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -605.228527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.228527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.228527 (E_RNA) where: Base-Base interactions energy: -382.530 where: short stacking energy: -182.901 Base-Backbone interact. energy: -0.493 local terms energy: -222.206194 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -50.249 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: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -599.227680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.227680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.227680 (E_RNA) where: Base-Base interactions energy: -386.557 where: short stacking energy: -187.882 Base-Backbone interact. energy: -1.057 local terms energy: -211.613906 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -47.497 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: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -530.362589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.362589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.362589 (E_RNA) where: Base-Base interactions energy: -348.767 where: short stacking energy: -141.240 Base-Backbone interact. energy: -0.249 local terms energy: -181.346862 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -33.045 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: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -408.214282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.214282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.214282 (E_RNA) where: Base-Base interactions energy: -221.521 where: short stacking energy: -102.425 Base-Backbone interact. energy: -0.199 local terms energy: -186.495001 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -20.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -275.887392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.887392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.887392 (E_RNA) where: Base-Base interactions energy: -139.175 where: short stacking energy: -83.284 Base-Backbone interact. energy: 3.112 local terms energy: -139.825150 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -4.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -196.144488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.144488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.144488 (E_RNA) where: Base-Base interactions energy: -54.531 where: short stacking energy: -38.266 Base-Backbone interact. energy: -0.173 local terms energy: -141.440127 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: 10.982 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: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -789.173525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.173525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.173525 (E_RNA) where: Base-Base interactions energy: -531.128 where: short stacking energy: -243.867 Base-Backbone interact. energy: -0.006 local terms energy: -258.039081 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -76.123 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: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -738.689962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.689962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.689962 (E_RNA) where: Base-Base interactions energy: -500.546 where: short stacking energy: -226.788 Base-Backbone interact. energy: 1.527 local terms energy: -239.670778 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -71.181 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: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -694.109558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.109558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.109558 (E_RNA) where: Base-Base interactions energy: -480.482 where: short stacking energy: -211.246 Base-Backbone interact. energy: -0.611 local terms energy: -213.016431 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -59.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -658.270525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.270525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.270525 (E_RNA) where: Base-Base interactions energy: -446.769 where: short stacking energy: -197.304 Base-Backbone interact. energy: 2.098 local terms energy: -213.599250 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -54.943 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: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -612.157429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.157429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.157429 (E_RNA) where: Base-Base interactions energy: -394.068 where: short stacking energy: -186.482 Base-Backbone interact. energy: -0.898 local terms energy: -217.191636 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -590.980859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.980859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.980859 (E_RNA) where: Base-Base interactions energy: -388.909 where: short stacking energy: -172.349 Base-Backbone interact. energy: -0.458 local terms energy: -201.613886 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -47.716 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: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -553.021623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.021623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.021623 (E_RNA) where: Base-Base interactions energy: -363.048 where: short stacking energy: -149.740 Base-Backbone interact. energy: 0.723 local terms energy: -190.696897 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -374.383589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.383589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.383589 (E_RNA) where: Base-Base interactions energy: -218.370 where: short stacking energy: -98.999 Base-Backbone interact. energy: -2.054 local terms energy: -153.959120 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -11.677 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: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -272.129314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.129314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.129314 (E_RNA) where: Base-Base interactions energy: -144.965 where: short stacking energy: -88.098 Base-Backbone interact. energy: -1.200 local terms energy: -125.964280 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -19.559 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: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -209.623589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.623589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.623589 (E_RNA) where: Base-Base interactions energy: -90.007 where: short stacking energy: -66.783 Base-Backbone interact. energy: 0.932 local terms energy: -120.548223 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: 1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -787.054982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.054982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.054982 (E_RNA) where: Base-Base interactions energy: -528.836 where: short stacking energy: -238.823 Base-Backbone interact. energy: -0.211 local terms energy: -258.007216 where: bonds (distance) C4'-P energy: -50.771 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -73.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -754.400141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.400141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.400141 (E_RNA) where: Base-Base interactions energy: -504.849 where: short stacking energy: -224.891 Base-Backbone interact. energy: -0.296 local terms energy: -249.255898 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -77.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -712.703160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.703160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.703160 (E_RNA) where: Base-Base interactions energy: -476.689 where: short stacking energy: -200.909 Base-Backbone interact. energy: -0.763 local terms energy: -235.250571 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -63.475 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: 359 Temperature: 1.050000 Total energy: -669.685889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.685889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.685889 (E_RNA) where: Base-Base interactions energy: -450.244 where: short stacking energy: -211.340 Base-Backbone interact. energy: -0.700 local terms energy: -218.741334 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -64.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -599.651936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.651936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.651936 (E_RNA) where: Base-Base interactions energy: -392.829 where: short stacking energy: -182.977 Base-Backbone interact. energy: -1.638 local terms energy: -205.184822 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -50.839 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: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -594.839687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.839687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.839687 (E_RNA) where: Base-Base interactions energy: -385.133 where: short stacking energy: -178.601 Base-Backbone interact. energy: -0.978 local terms energy: -208.728712 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -45.677 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: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -584.071290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.071290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.071290 (E_RNA) where: Base-Base interactions energy: -379.891 where: short stacking energy: -174.775 Base-Backbone interact. energy: -2.422 local terms energy: -201.757702 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -52.862 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: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -401.075748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.075748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.075748 (E_RNA) where: Base-Base interactions energy: -243.596 where: short stacking energy: -120.772 Base-Backbone interact. energy: -0.580 local terms energy: -156.899390 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -17.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -286.135503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.135503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.135503 (E_RNA) where: Base-Base interactions energy: -150.996 where: short stacking energy: -86.424 Base-Backbone interact. energy: -0.661 local terms energy: -134.477850 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -4.435 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: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -223.721755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.721755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.721755 (E_RNA) where: Base-Base interactions energy: -92.390 where: short stacking energy: -78.501 Base-Backbone interact. energy: 2.811 local terms energy: -134.143090 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -27.571 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: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -790.119895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.119895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.119895 (E_RNA) where: Base-Base interactions energy: -522.998 where: short stacking energy: -225.211 Base-Backbone interact. energy: -1.115 local terms energy: -266.007207 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -41.395 tors. eta vs tors. theta energy: -73.845 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: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -750.913567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.913567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.913567 (E_RNA) where: Base-Base interactions energy: -502.679 where: short stacking energy: -229.137 Base-Backbone interact. energy: -1.396 local terms energy: -246.838139 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -70.915 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: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -697.581026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.581026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.581026 (E_RNA) where: Base-Base interactions energy: -482.159 where: short stacking energy: -209.956 Base-Backbone interact. energy: -0.748 local terms energy: -214.674102 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -54.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -656.796251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.796251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.796251 (E_RNA) where: Base-Base interactions energy: -432.184 where: short stacking energy: -209.945 Base-Backbone interact. energy: -0.652 local terms energy: -223.960638 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -51.669 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -58.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -594.198362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.198362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.198362 (E_RNA) where: Base-Base interactions energy: -400.619 where: short stacking energy: -182.333 Base-Backbone interact. energy: -0.481 local terms energy: -193.098699 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -44.686 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: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -565.475454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.475454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.475454 (E_RNA) where: Base-Base interactions energy: -375.072 where: short stacking energy: -163.671 Base-Backbone interact. energy: -1.534 local terms energy: -188.869050 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -550.400009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.400009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.400009 (E_RNA) where: Base-Base interactions energy: -364.663 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.041 local terms energy: -185.695418 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -387.548470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.548470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.548470 (E_RNA) where: Base-Base interactions energy: -238.130 where: short stacking energy: -125.635 Base-Backbone interact. energy: -0.198 local terms energy: -149.220940 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -24.582 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: 360 Temperature: 1.300000 Total energy: -287.383691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.383691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.383691 (E_RNA) where: Base-Base interactions energy: -140.574 where: short stacking energy: -66.634 Base-Backbone interact. energy: -0.055 local terms energy: -146.754922 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -27.069 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: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -214.271356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.271356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.271356 (E_RNA) where: Base-Base interactions energy: -70.284 where: short stacking energy: -67.364 Base-Backbone interact. energy: 5.971 local terms energy: -149.957469 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: 0.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -786.268768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.268768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.268768 (E_RNA) where: Base-Base interactions energy: -542.939 where: short stacking energy: -240.868 Base-Backbone interact. energy: 0.065 local terms energy: -243.394957 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -73.420 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: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -748.688266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.688266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.688266 (E_RNA) where: Base-Base interactions energy: -505.531 where: short stacking energy: -230.255 Base-Backbone interact. energy: -0.888 local terms energy: -242.269191 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -72.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -679.904965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.904965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.904965 (E_RNA) where: Base-Base interactions energy: -450.507 where: short stacking energy: -192.800 Base-Backbone interact. energy: -0.715 local terms energy: -228.683145 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -666.315007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.315007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.315007 (E_RNA) where: Base-Base interactions energy: -433.115 where: short stacking energy: -199.584 Base-Backbone interact. energy: 0.365 local terms energy: -233.565557 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -53.293 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -58.042 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: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -591.144173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.144173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.144173 (E_RNA) where: Base-Base interactions energy: -386.324 where: short stacking energy: -162.960 Base-Backbone interact. energy: -1.772 local terms energy: -203.047970 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -547.918109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.918109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.918109 (E_RNA) where: Base-Base interactions energy: -341.748 where: short stacking energy: -166.010 Base-Backbone interact. energy: 0.219 local terms energy: -206.388749 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -49.666 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -43.204 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: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -511.525584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.525584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.525584 (E_RNA) where: Base-Base interactions energy: -324.631 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.499 local terms energy: -186.395694 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -367.251238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.251238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.251238 (E_RNA) where: Base-Base interactions energy: -215.677 where: short stacking energy: -91.451 Base-Backbone interact. energy: -0.871 local terms energy: -150.703685 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -10.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -278.216680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.216680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.216680 (E_RNA) where: Base-Base interactions energy: -135.759 where: short stacking energy: -92.514 Base-Backbone interact. energy: 0.500 local terms energy: -142.957781 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -9.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -186.329233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.329233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.329233 (E_RNA) where: Base-Base interactions energy: -59.061 where: short stacking energy: -55.417 Base-Backbone interact. energy: -0.780 local terms energy: -126.488336 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -4.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -775.137691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.137691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.137691 (E_RNA) where: Base-Base interactions energy: -534.811 where: short stacking energy: -236.276 Base-Backbone interact. energy: -0.815 local terms energy: -239.512326 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -64.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -754.482017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.482017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.482017 (E_RNA) where: Base-Base interactions energy: -505.475 where: short stacking energy: -232.154 Base-Backbone interact. energy: -1.021 local terms energy: -247.985967 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -52.878 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -71.076 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: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -685.551003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.551003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.551003 (E_RNA) where: Base-Base interactions energy: -465.980 where: short stacking energy: -195.206 Base-Backbone interact. energy: -1.278 local terms energy: -218.293445 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -51.408 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: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -641.914778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.914778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.914778 (E_RNA) where: Base-Base interactions energy: -422.060 where: short stacking energy: -200.212 Base-Backbone interact. energy: -0.587 local terms energy: -219.267811 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -51.891 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -56.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -599.818563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.818563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.818563 (E_RNA) where: Base-Base interactions energy: -393.649 where: short stacking energy: -172.370 Base-Backbone interact. energy: -0.791 local terms energy: -205.378480 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -559.973050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.973050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.973050 (E_RNA) where: Base-Base interactions energy: -369.504 where: short stacking energy: -161.454 Base-Backbone interact. energy: 0.342 local terms energy: -190.810554 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -517.624775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.624775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.624775 (E_RNA) where: Base-Base interactions energy: -337.429 where: short stacking energy: -141.798 Base-Backbone interact. energy: -2.019 local terms energy: -178.176540 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -346.410541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.410541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.410541 (E_RNA) where: Base-Base interactions energy: -193.626 where: short stacking energy: -101.732 Base-Backbone interact. energy: 1.539 local terms energy: -154.324110 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -19.834 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: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -256.076166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.076166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.076166 (E_RNA) where: Base-Base interactions energy: -132.010 where: short stacking energy: -90.772 Base-Backbone interact. energy: 1.474 local terms energy: -125.539715 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -3.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -208.188953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.188953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.188953 (E_RNA) where: Base-Base interactions energy: -67.785 where: short stacking energy: -62.315 Base-Backbone interact. energy: -0.679 local terms energy: -139.724937 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -1.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -784.813652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.813652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.813652 (E_RNA) where: Base-Base interactions energy: -531.636 where: short stacking energy: -249.243 Base-Backbone interact. energy: -0.490 local terms energy: -252.687564 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -72.184 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: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -757.684163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.684163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.684163 (E_RNA) where: Base-Base interactions energy: -507.085 where: short stacking energy: -237.428 Base-Backbone interact. energy: 0.152 local terms energy: -250.750612 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -52.787 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -74.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -709.152712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.152712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.152712 (E_RNA) where: Base-Base interactions energy: -493.191 where: short stacking energy: -219.361 Base-Backbone interact. energy: -0.978 local terms energy: -214.983827 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -55.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -622.059795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.059795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.059795 (E_RNA) where: Base-Base interactions energy: -387.028 where: short stacking energy: -170.092 Base-Backbone interact. energy: -0.856 local terms energy: -234.176208 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -52.237 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: 363 Temperature: 1.100000 Total energy: -634.908159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.908159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.908159 (E_RNA) where: Base-Base interactions energy: -442.168 where: short stacking energy: -199.130 Base-Backbone interact. energy: -0.789 local terms energy: -191.951106 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -47.859 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: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -525.289622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.289622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.289622 (E_RNA) where: Base-Base interactions energy: -353.841 where: short stacking energy: -154.073 Base-Backbone interact. energy: -1.409 local terms energy: -170.039374 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -551.142018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.142018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.142018 (E_RNA) where: Base-Base interactions energy: -362.665 where: short stacking energy: -160.198 Base-Backbone interact. energy: 0.485 local terms energy: -188.961813 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -39.410 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: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -341.378988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.378988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.378988 (E_RNA) where: Base-Base interactions energy: -195.951 where: short stacking energy: -112.241 Base-Backbone interact. energy: -0.976 local terms energy: -144.452022 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -19.638 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: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -246.621065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.621065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.621065 (E_RNA) where: Base-Base interactions energy: -120.581 where: short stacking energy: -79.688 Base-Backbone interact. energy: 0.630 local terms energy: -126.670472 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: 0.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -219.741540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.741540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.741540 (E_RNA) where: Base-Base interactions energy: -77.612 where: short stacking energy: -59.194 Base-Backbone interact. energy: -0.439 local terms energy: -141.690637 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -2.500 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: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -783.337719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.337719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.337719 (E_RNA) where: Base-Base interactions energy: -545.678 where: short stacking energy: -247.836 Base-Backbone interact. energy: -1.151 local terms energy: -236.508545 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -77.800 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: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -734.697949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.697949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.697949 (E_RNA) where: Base-Base interactions energy: -486.419 where: short stacking energy: -213.976 Base-Backbone interact. energy: -2.018 local terms energy: -246.260768 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -73.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -719.630943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.630943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.630943 (E_RNA) where: Base-Base interactions energy: -491.570 where: short stacking energy: -225.191 Base-Backbone interact. energy: -0.957 local terms energy: -227.103332 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -57.541 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: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -634.009499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.009499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.009499 (E_RNA) where: Base-Base interactions energy: -425.032 where: short stacking energy: -171.600 Base-Backbone interact. energy: -2.272 local terms energy: -206.705722 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -630.363782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.363782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.363782 (E_RNA) where: Base-Base interactions energy: -417.584 where: short stacking energy: -194.317 Base-Backbone interact. energy: -0.415 local terms energy: -212.364625 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -57.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -535.455819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.455819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.455819 (E_RNA) where: Base-Base interactions energy: -354.672 where: short stacking energy: -157.003 Base-Backbone interact. energy: 0.266 local terms energy: -181.049921 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -589.652063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.652063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.652063 (E_RNA) where: Base-Base interactions energy: -388.421 where: short stacking energy: -181.193 Base-Backbone interact. energy: 0.695 local terms energy: -201.925670 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -355.662555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.662555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.662555 (E_RNA) where: Base-Base interactions energy: -195.303 where: short stacking energy: -119.128 Base-Backbone interact. energy: -1.606 local terms energy: -158.753144 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -18.929 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: 364 Temperature: 1.300000 Total energy: -242.673685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.673685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.673685 (E_RNA) where: Base-Base interactions energy: -115.933 where: short stacking energy: -75.621 Base-Backbone interact. energy: 2.920 local terms energy: -129.661156 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: 7.122 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: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -196.518793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.518793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.518793 (E_RNA) where: Base-Base interactions energy: -78.627 where: short stacking energy: -67.216 Base-Backbone interact. energy: -0.621 local terms energy: -117.270229 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: 0.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -791.755313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.755313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.755313 (E_RNA) where: Base-Base interactions energy: -549.830 where: short stacking energy: -250.540 Base-Backbone interact. energy: -1.122 local terms energy: -240.803115 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -71.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -727.749645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.749645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.749645 (E_RNA) where: Base-Base interactions energy: -498.998 where: short stacking energy: -215.211 Base-Backbone interact. energy: -0.954 local terms energy: -227.798051 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -59.029 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: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -728.015254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.015254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.015254 (E_RNA) where: Base-Base interactions energy: -481.113 where: short stacking energy: -230.892 Base-Backbone interact. energy: -0.671 local terms energy: -246.231176 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -74.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -679.595954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.595954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.595954 (E_RNA) where: Base-Base interactions energy: -465.218 where: short stacking energy: -204.132 Base-Backbone interact. energy: -2.531 local terms energy: -211.847502 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -59.366 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: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -606.571579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.571579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.571579 (E_RNA) where: Base-Base interactions energy: -406.006 where: short stacking energy: -169.562 Base-Backbone interact. energy: -1.299 local terms energy: -199.267105 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -47.416 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: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -591.846691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.846691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.846691 (E_RNA) where: Base-Base interactions energy: -383.264 where: short stacking energy: -174.425 Base-Backbone interact. energy: 1.189 local terms energy: -209.771158 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -512.348970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.348970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.348970 (E_RNA) where: Base-Base interactions energy: -339.323 where: short stacking energy: -149.058 Base-Backbone interact. energy: -0.960 local terms energy: -172.066246 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -17.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -348.288986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.288986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.288986 (E_RNA) where: Base-Base interactions energy: -188.866 where: short stacking energy: -98.788 Base-Backbone interact. energy: 0.277 local terms energy: -159.699595 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -6.516 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: 365 Temperature: 1.300000 Total energy: -304.864415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.864415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.864415 (E_RNA) where: Base-Base interactions energy: -160.054 where: short stacking energy: -86.032 Base-Backbone interact. energy: -0.921 local terms energy: -143.889765 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -51.414 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -8.095 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: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -235.161602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.161602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.161602 (E_RNA) where: Base-Base interactions energy: -100.745 where: short stacking energy: -83.029 Base-Backbone interact. energy: -0.018 local terms energy: -134.398160 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -17.658 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: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -748.854816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.854816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.854816 (E_RNA) where: Base-Base interactions energy: -503.717 where: short stacking energy: -230.179 Base-Backbone interact. energy: -3.967 local terms energy: -241.171018 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -61.639 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: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -756.205301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.205301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.205301 (E_RNA) where: Base-Base interactions energy: -520.256 where: short stacking energy: -238.615 Base-Backbone interact. energy: -0.599 local terms energy: -235.350952 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -67.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -678.820153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.820153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.820153 (E_RNA) where: Base-Base interactions energy: -452.542 where: short stacking energy: -213.572 Base-Backbone interact. energy: -1.848 local terms energy: -224.430288 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -58.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -714.639182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.639182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.639182 (E_RNA) where: Base-Base interactions energy: -465.825 where: short stacking energy: -209.892 Base-Backbone interact. energy: -0.974 local terms energy: -247.839457 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -52.385 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -67.685 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: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -601.044884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.044884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.044884 (E_RNA) where: Base-Base interactions energy: -396.891 where: short stacking energy: -178.958 Base-Backbone interact. energy: -0.938 local terms energy: -203.215747 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -588.623107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.623107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.623107 (E_RNA) where: Base-Base interactions energy: -387.932 where: short stacking energy: -166.861 Base-Backbone interact. energy: -1.225 local terms energy: -199.466284 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -503.595197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.595197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.595197 (E_RNA) where: Base-Base interactions energy: -320.786 where: short stacking energy: -119.813 Base-Backbone interact. energy: 0.908 local terms energy: -183.717083 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -34.065 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: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -353.683650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.683650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.683650 (E_RNA) where: Base-Base interactions energy: -199.827 where: short stacking energy: -126.111 Base-Backbone interact. energy: 0.624 local terms energy: -154.480798 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -15.533 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: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -347.035537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.035537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.035537 (E_RNA) where: Base-Base interactions energy: -207.833 where: short stacking energy: -113.567 Base-Backbone interact. energy: -1.323 local terms energy: -137.878999 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -14.002 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: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -213.459373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.459373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.459373 (E_RNA) where: Base-Base interactions energy: -73.248 where: short stacking energy: -51.928 Base-Backbone interact. energy: -0.682 local terms energy: -139.529517 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: 9.639 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: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -742.839218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.839218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.839218 (E_RNA) where: Base-Base interactions energy: -507.833 where: short stacking energy: -218.974 Base-Backbone interact. energy: -1.129 local terms energy: -233.877189 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -57.383 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: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -750.989135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.989135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.989135 (E_RNA) where: Base-Base interactions energy: -517.324 where: short stacking energy: -220.642 Base-Backbone interact. energy: -0.512 local terms energy: -233.152828 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -50.551 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -62.187 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: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -675.761962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.761962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.761962 (E_RNA) where: Base-Base interactions energy: -451.555 where: short stacking energy: -211.785 Base-Backbone interact. energy: -0.549 local terms energy: -223.657510 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -58.146 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: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -705.333234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.333234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.333234 (E_RNA) where: Base-Base interactions energy: -474.404 where: short stacking energy: -209.733 Base-Backbone interact. energy: -0.332 local terms energy: -230.597990 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -63.953 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: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -584.633455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.633455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.633455 (E_RNA) where: Base-Base interactions energy: -377.099 where: short stacking energy: -163.909 Base-Backbone interact. energy: 1.999 local terms energy: -209.533174 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -51.968 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: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -580.727472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.727472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.727472 (E_RNA) where: Base-Base interactions energy: -371.248 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.099 local terms energy: -209.380154 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -521.456253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.456253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.456253 (E_RNA) where: Base-Base interactions energy: -334.664 where: short stacking energy: -147.635 Base-Backbone interact. energy: -0.888 local terms energy: -185.904151 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -28.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -364.964620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.964620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.964620 (E_RNA) where: Base-Base interactions energy: -217.983 where: short stacking energy: -100.787 Base-Backbone interact. energy: 0.282 local terms energy: -147.263541 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -9.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -347.609051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.609051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.609051 (E_RNA) where: Base-Base interactions energy: -203.355 where: short stacking energy: -111.695 Base-Backbone interact. energy: -1.052 local terms energy: -143.201931 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -10.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -199.334476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.334476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.334476 (E_RNA) where: Base-Base interactions energy: -74.954 where: short stacking energy: -59.743 Base-Backbone interact. energy: -0.779 local terms energy: -123.601546 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -2.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -784.448622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.448622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.448622 (E_RNA) where: Base-Base interactions energy: -536.351 where: short stacking energy: -224.329 Base-Backbone interact. energy: -1.179 local terms energy: -246.918792 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -69.322 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: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -742.433507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.433507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.433507 (E_RNA) where: Base-Base interactions energy: -498.588 where: short stacking energy: -209.943 Base-Backbone interact. energy: -1.136 local terms energy: -242.709712 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -52.834 flat angles P-C4'-P energy: -40.073 tors. eta vs tors. theta energy: -58.145 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: 368 Temperature: 1.000000 Total energy: -670.068060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.068060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.068060 (E_RNA) where: Base-Base interactions energy: -446.269 where: short stacking energy: -211.391 Base-Backbone interact. energy: 0.383 local terms energy: -224.181575 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -55.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -696.011007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.011007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.011007 (E_RNA) where: Base-Base interactions energy: -478.951 where: short stacking energy: -199.713 Base-Backbone interact. energy: -0.307 local terms energy: -216.753665 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -58.268 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: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -577.760859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.760859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.760859 (E_RNA) where: Base-Base interactions energy: -368.870 where: short stacking energy: -178.433 Base-Backbone interact. energy: -1.199 local terms energy: -207.691850 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -36.771 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: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -543.903806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.903806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.903806 (E_RNA) where: Base-Base interactions energy: -353.517 where: short stacking energy: -153.776 Base-Backbone interact. energy: 0.857 local terms energy: -191.243910 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -522.224576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.224576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.224576 (E_RNA) where: Base-Base interactions energy: -335.495 where: short stacking energy: -140.758 Base-Backbone interact. energy: -1.562 local terms energy: -185.168255 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -33.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -397.720944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.720944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.720944 (E_RNA) where: Base-Base interactions energy: -228.452 where: short stacking energy: -113.338 Base-Backbone interact. energy: -0.715 local terms energy: -168.554660 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -16.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -326.647946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.647946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.647946 (E_RNA) where: Base-Base interactions energy: -168.465 where: short stacking energy: -79.878 Base-Backbone interact. energy: 1.457 local terms energy: -159.639666 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -7.848 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: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -212.282912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.282912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.282912 (E_RNA) where: Base-Base interactions energy: -79.746 where: short stacking energy: -45.838 Base-Backbone interact. energy: -0.137 local terms energy: -132.400205 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: 10.148 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: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -799.491876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.491876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.491876 (E_RNA) where: Base-Base interactions energy: -539.745 where: short stacking energy: -240.098 Base-Backbone interact. energy: -2.150 local terms energy: -257.597195 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -75.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -755.537501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.537501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.537501 (E_RNA) where: Base-Base interactions energy: -506.369 where: short stacking energy: -218.437 Base-Backbone interact. energy: -1.736 local terms energy: -247.432221 where: bonds (distance) C4'-P energy: -52.437 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -58.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -667.478279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.478279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.478279 (E_RNA) where: Base-Base interactions energy: -454.331 where: short stacking energy: -208.367 Base-Backbone interact. energy: -0.796 local terms energy: -212.351349 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -55.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -735.505168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.505168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.505168 (E_RNA) where: Base-Base interactions energy: -497.644 where: short stacking energy: -227.629 Base-Backbone interact. energy: -0.996 local terms energy: -236.865721 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -70.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -613.646453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.646453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.646453 (E_RNA) where: Base-Base interactions energy: -401.674 where: short stacking energy: -185.923 Base-Backbone interact. energy: -0.938 local terms energy: -211.035251 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -46.603 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: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -548.895888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.895888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.895888 (E_RNA) where: Base-Base interactions energy: -359.911 where: short stacking energy: -164.410 Base-Backbone interact. energy: 1.498 local terms energy: -190.482285 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -35.064 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: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -487.113597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.113597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.113597 (E_RNA) where: Base-Base interactions energy: -312.735 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.660 local terms energy: -173.718576 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -416.377621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.377621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.377621 (E_RNA) where: Base-Base interactions energy: -250.134 where: short stacking energy: -135.469 Base-Backbone interact. energy: 0.627 local terms energy: -166.870909 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -283.996687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.996687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.996687 (E_RNA) where: Base-Base interactions energy: -151.704 where: short stacking energy: -84.854 Base-Backbone interact. energy: -1.304 local terms energy: -130.988862 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -8.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -201.855990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.855990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.855990 (E_RNA) where: Base-Base interactions energy: -66.823 where: short stacking energy: -58.593 Base-Backbone interact. energy: 0.397 local terms energy: -135.430384 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -20.780 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: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -791.156682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.156682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.156682 (E_RNA) where: Base-Base interactions energy: -531.368 where: short stacking energy: -229.659 Base-Backbone interact. energy: -0.706 local terms energy: -259.082362 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -74.061 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: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -743.659421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.659421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.659421 (E_RNA) where: Base-Base interactions energy: -500.606 where: short stacking energy: -215.236 Base-Backbone interact. energy: -1.540 local terms energy: -241.514181 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -52.148 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -57.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -734.430222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.430222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.430222 (E_RNA) where: Base-Base interactions energy: -490.241 where: short stacking energy: -231.259 Base-Backbone interact. energy: -1.781 local terms energy: -242.407998 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -71.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -640.144562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.144562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.144562 (E_RNA) where: Base-Base interactions energy: -417.637 where: short stacking energy: -198.299 Base-Backbone interact. energy: -1.254 local terms energy: -221.253069 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -609.981300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.981300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.981300 (E_RNA) where: Base-Base interactions energy: -384.046 where: short stacking energy: -180.279 Base-Backbone interact. energy: -1.729 local terms energy: -224.206124 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -50.709 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -54.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -525.199252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.199252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.199252 (E_RNA) where: Base-Base interactions energy: -327.353 where: short stacking energy: -133.803 Base-Backbone interact. energy: -0.490 local terms energy: -197.356903 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -39.913 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: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -518.728643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.728643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.728643 (E_RNA) where: Base-Base interactions energy: -342.736 where: short stacking energy: -169.223 Base-Backbone interact. energy: -1.084 local terms energy: -174.908202 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -37.574 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: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -411.359572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.359572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.359572 (E_RNA) where: Base-Base interactions energy: -249.508 where: short stacking energy: -129.764 Base-Backbone interact. energy: -1.137 local terms energy: -160.714932 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -24.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -214.524470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.524470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.524470 (E_RNA) where: Base-Base interactions energy: -58.002 where: short stacking energy: -54.582 Base-Backbone interact. energy: -0.417 local terms energy: -156.104889 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: 1.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -246.117165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.117165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.117165 (E_RNA) where: Base-Base interactions energy: -113.264 where: short stacking energy: -68.806 Base-Backbone interact. energy: 1.245 local terms energy: -134.098860 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: 3.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -787.573837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.573837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.573837 (E_RNA) where: Base-Base interactions energy: -545.449 where: short stacking energy: -237.626 Base-Backbone interact. energy: -0.436 local terms energy: -241.688571 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -51.465 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -71.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -749.438021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.438021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.438021 (E_RNA) where: Base-Base interactions energy: -504.004 where: short stacking energy: -235.710 Base-Backbone interact. energy: -1.328 local terms energy: -244.106275 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -37.323 tors. eta vs tors. theta energy: -67.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -729.906646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.906646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.906646 (E_RNA) where: Base-Base interactions energy: -496.854 where: short stacking energy: -211.310 Base-Backbone interact. energy: -0.416 local terms energy: -232.636913 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -60.284 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: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -651.349557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.349557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.349557 (E_RNA) where: Base-Base interactions energy: -428.594 where: short stacking energy: -196.361 Base-Backbone interact. energy: -0.664 local terms energy: -222.092239 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -54.978 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: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -582.196813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.196813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.196813 (E_RNA) where: Base-Base interactions energy: -358.069 where: short stacking energy: -192.465 Base-Backbone interact. energy: -1.225 local terms energy: -222.903139 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -49.153 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: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -585.838546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.838546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.838546 (E_RNA) where: Base-Base interactions energy: -359.154 where: short stacking energy: -179.605 Base-Backbone interact. energy: -1.174 local terms energy: -225.510064 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -60.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -479.768296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.768296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.768296 (E_RNA) where: Base-Base interactions energy: -310.689 where: short stacking energy: -148.684 Base-Backbone interact. energy: 0.359 local terms energy: -169.439068 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -26.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -422.186178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.186178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.186178 (E_RNA) where: Base-Base interactions energy: -253.378 where: short stacking energy: -122.821 Base-Backbone interact. energy: -2.405 local terms energy: -166.402603 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -28.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -211.644304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.644304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.644304 (E_RNA) where: Base-Base interactions energy: -86.313 where: short stacking energy: -73.564 Base-Backbone interact. energy: -1.039 local terms energy: -124.291529 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: 2.141 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: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -217.348264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.348264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.348264 (E_RNA) where: Base-Base interactions energy: -86.265 where: short stacking energy: -68.268 Base-Backbone interact. energy: -0.633 local terms energy: -130.450359 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: 0.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -779.899243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.899243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.899243 (E_RNA) where: Base-Base interactions energy: -529.988 where: short stacking energy: -224.481 Base-Backbone interact. energy: -0.033 local terms energy: -249.878299 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -69.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -748.809927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.809927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.809927 (E_RNA) where: Base-Base interactions energy: -502.771 where: short stacking energy: -235.933 Base-Backbone interact. energy: 2.341 local terms energy: -248.379905 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -78.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -721.890536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.890536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.890536 (E_RNA) where: Base-Base interactions energy: -500.440 where: short stacking energy: -213.910 Base-Backbone interact. energy: -1.769 local terms energy: -219.681251 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -53.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -648.919941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.919941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.919941 (E_RNA) where: Base-Base interactions energy: -435.322 where: short stacking energy: -210.829 Base-Backbone interact. energy: -0.553 local terms energy: -213.044908 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -53.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -584.117684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.117684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.117684 (E_RNA) where: Base-Base interactions energy: -382.013 where: short stacking energy: -170.950 Base-Backbone interact. energy: -1.683 local terms energy: -200.421862 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -536.503021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.503021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.503021 (E_RNA) where: Base-Base interactions energy: -335.849 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.782 local terms energy: -199.872935 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -476.031335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.031335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.031335 (E_RNA) where: Base-Base interactions energy: -314.793 where: short stacking energy: -142.473 Base-Backbone interact. energy: 1.086 local terms energy: -162.323805 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -23.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -397.466432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.466432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.466432 (E_RNA) where: Base-Base interactions energy: -219.287 where: short stacking energy: -120.733 Base-Backbone interact. energy: -0.284 local terms energy: -177.895147 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -25.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -214.147724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.147724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.147724 (E_RNA) where: Base-Base interactions energy: -87.962 where: short stacking energy: -70.252 Base-Backbone interact. energy: 6.011 local terms energy: -132.196582 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -5.430 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: 372 Temperature: 1.350000 Total energy: -204.724004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.724004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.724004 (E_RNA) where: Base-Base interactions energy: -84.347 where: short stacking energy: -78.313 Base-Backbone interact. energy: -0.076 local terms energy: -120.300071 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -17.201 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: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -779.618595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.618595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.618595 (E_RNA) where: Base-Base interactions energy: -529.059 where: short stacking energy: -238.617 Base-Backbone interact. energy: -0.591 local terms energy: -249.968017 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -69.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -772.547978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.547978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.547978 (E_RNA) where: Base-Base interactions energy: -512.379 where: short stacking energy: -238.636 Base-Backbone interact. energy: -0.173 local terms energy: -259.995844 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -76.272 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: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -726.044830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.044830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.044830 (E_RNA) where: Base-Base interactions energy: -486.632 where: short stacking energy: -217.971 Base-Backbone interact. energy: -2.311 local terms energy: -237.101594 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -57.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -684.907547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.907547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.907547 (E_RNA) where: Base-Base interactions energy: -458.125 where: short stacking energy: -232.927 Base-Backbone interact. energy: -0.139 local terms energy: -226.643123 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -67.145 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: 373 Temperature: 1.100000 Total energy: -590.042227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.042227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.042227 (E_RNA) where: Base-Base interactions energy: -390.574 where: short stacking energy: -183.055 Base-Backbone interact. energy: -0.595 local terms energy: -198.874171 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -535.800770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.800770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.800770 (E_RNA) where: Base-Base interactions energy: -360.104 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.007 local terms energy: -175.689854 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -42.494 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: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -504.646961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.646961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.646961 (E_RNA) where: Base-Base interactions energy: -333.427 where: short stacking energy: -155.111 Base-Backbone interact. energy: 2.120 local terms energy: -173.340038 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -37.266 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: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -407.020283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.020283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.020283 (E_RNA) where: Base-Base interactions energy: -239.978 where: short stacking energy: -123.061 Base-Backbone interact. energy: -1.329 local terms energy: -165.713819 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -216.876871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.876871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.876871 (E_RNA) where: Base-Base interactions energy: -83.568 where: short stacking energy: -63.296 Base-Backbone interact. energy: -0.737 local terms energy: -132.571376 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: 1.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -189.548471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.548471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.548471 (E_RNA) where: Base-Base interactions energy: -69.017 where: short stacking energy: -64.735 Base-Backbone interact. energy: 3.850 local terms energy: -124.381117 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: 9.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -781.230179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.230179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.230179 (E_RNA) where: Base-Base interactions energy: -518.875 where: short stacking energy: -248.719 Base-Backbone interact. energy: -1.855 local terms energy: -260.499433 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -79.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -780.481437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.481437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.481437 (E_RNA) where: Base-Base interactions energy: -533.153 where: short stacking energy: -232.671 Base-Backbone interact. energy: -1.206 local terms energy: -246.122362 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -57.095 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -69.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -711.498914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.498914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.498914 (E_RNA) where: Base-Base interactions energy: -477.570 where: short stacking energy: -227.851 Base-Backbone interact. energy: 0.382 local terms energy: -234.311121 where: bonds (distance) C4'-P energy: -49.437 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -55.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -694.914444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.914444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.914444 (E_RNA) where: Base-Base interactions energy: -478.447 where: short stacking energy: -213.175 Base-Backbone interact. energy: -0.553 local terms energy: -215.914101 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -63.800 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: 374 Temperature: 1.100000 Total energy: -622.788936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.788936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.788936 (E_RNA) where: Base-Base interactions energy: -406.660 where: short stacking energy: -201.351 Base-Backbone interact. energy: -2.268 local terms energy: -213.861353 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -61.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -564.714024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.714024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.714024 (E_RNA) where: Base-Base interactions energy: -385.562 where: short stacking energy: -176.703 Base-Backbone interact. energy: 1.766 local terms energy: -180.918182 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -41.174 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: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -460.804733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.804733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.804733 (E_RNA) where: Base-Base interactions energy: -286.381 where: short stacking energy: -129.082 Base-Backbone interact. energy: 0.053 local terms energy: -174.476770 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -23.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -407.491455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.491455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.491455 (E_RNA) where: Base-Base interactions energy: -223.716 where: short stacking energy: -123.939 Base-Backbone interact. energy: -0.841 local terms energy: -182.934254 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -30.177 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: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -235.457711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.457711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.457711 (E_RNA) where: Base-Base interactions energy: -112.599 where: short stacking energy: -76.302 Base-Backbone interact. energy: 1.238 local terms energy: -124.096088 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: 0.933 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: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -206.030452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.030452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.030452 (E_RNA) where: Base-Base interactions energy: -77.271 where: short stacking energy: -58.047 Base-Backbone interact. energy: 0.372 local terms energy: -129.130601 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: 0.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -757.628083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.628083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.628083 (E_RNA) where: Base-Base interactions energy: -508.293 where: short stacking energy: -234.389 Base-Backbone interact. energy: -0.504 local terms energy: -248.830427 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -73.007 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: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -773.569025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.569025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.569025 (E_RNA) where: Base-Base interactions energy: -523.961 where: short stacking energy: -240.791 Base-Backbone interact. energy: 0.115 local terms energy: -249.722276 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -72.789 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: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -707.792750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.792750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.792750 (E_RNA) where: Base-Base interactions energy: -475.471 where: short stacking energy: -214.387 Base-Backbone interact. energy: -1.255 local terms energy: -231.066772 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -52.488 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -53.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -658.249957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.249957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.249957 (E_RNA) where: Base-Base interactions energy: -455.340 where: short stacking energy: -203.747 Base-Backbone interact. energy: -0.315 local terms energy: -202.595537 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -57.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -602.145188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.145188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.145188 (E_RNA) where: Base-Base interactions energy: -396.952 where: short stacking energy: -161.025 Base-Backbone interact. energy: -0.933 local terms energy: -204.260176 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -515.270154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.270154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.270154 (E_RNA) where: Base-Base interactions energy: -326.943 where: short stacking energy: -144.260 Base-Backbone interact. energy: 1.670 local terms energy: -189.997155 where: bonds (distance) C4'-P energy: -50.187 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -493.798383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.798383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.798383 (E_RNA) where: Base-Base interactions energy: -302.824 where: short stacking energy: -142.162 Base-Backbone interact. energy: 0.388 local terms energy: -191.363150 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -31.290 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: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -397.279135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.279135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.279135 (E_RNA) where: Base-Base interactions energy: -230.360 where: short stacking energy: -129.189 Base-Backbone interact. energy: -0.406 local terms energy: -166.513445 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -27.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -226.657728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.657728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.657728 (E_RNA) where: Base-Base interactions energy: -82.951 where: short stacking energy: -66.135 Base-Backbone interact. energy: 0.446 local terms energy: -144.152810 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -5.191 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: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -216.789405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.789405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.789405 (E_RNA) where: Base-Base interactions energy: -87.533 where: short stacking energy: -72.794 Base-Backbone interact. energy: -0.119 local terms energy: -129.137132 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: 8.323 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: 376 Temperature: 0.900000 Total energy: -782.380763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.380763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.380763 (E_RNA) where: Base-Base interactions energy: -528.276 where: short stacking energy: -233.681 Base-Backbone interact. energy: -1.980 local terms energy: -252.125068 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -68.163 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: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -769.514432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.514432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.514432 (E_RNA) where: Base-Base interactions energy: -527.705 where: short stacking energy: -229.857 Base-Backbone interact. energy: 0.292 local terms energy: -242.100958 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -47.168 flat angles P-C4'-P energy: -39.501 tors. eta vs tors. theta energy: -69.050 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: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -712.571817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.571817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.571817 (E_RNA) where: Base-Base interactions energy: -494.609 where: short stacking energy: -227.398 Base-Backbone interact. energy: -2.529 local terms energy: -215.432928 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -52.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -665.063662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.063662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.063662 (E_RNA) where: Base-Base interactions energy: -448.530 where: short stacking energy: -210.932 Base-Backbone interact. energy: 0.491 local terms energy: -217.025241 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -54.855 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: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -579.126905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.126905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.126905 (E_RNA) where: Base-Base interactions energy: -360.400 where: short stacking energy: -177.339 Base-Backbone interact. energy: -1.484 local terms energy: -217.242529 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -51.731 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -49.289 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: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -528.850345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.850345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.850345 (E_RNA) where: Base-Base interactions energy: -323.929 where: short stacking energy: -134.453 Base-Backbone interact. energy: -0.257 local terms energy: -204.665033 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -482.490568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.490568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.490568 (E_RNA) where: Base-Base interactions energy: -306.843 where: short stacking energy: -128.607 Base-Backbone interact. energy: 2.424 local terms energy: -178.071406 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -415.841331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.841331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.841331 (E_RNA) where: Base-Base interactions energy: -258.469 where: short stacking energy: -132.396 Base-Backbone interact. energy: -1.127 local terms energy: -156.244642 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -21.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -224.934147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.934147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.934147 (E_RNA) where: Base-Base interactions energy: -86.938 where: short stacking energy: -72.916 Base-Backbone interact. energy: -0.891 local terms energy: -137.105208 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -220.479330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.479330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.479330 (E_RNA) where: Base-Base interactions energy: -82.088 where: short stacking energy: -67.910 Base-Backbone interact. energy: 0.196 local terms energy: -138.586725 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -6.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -781.767772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.767772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.767772 (E_RNA) where: Base-Base interactions energy: -531.084 where: short stacking energy: -231.258 Base-Backbone interact. energy: -1.383 local terms energy: -249.301093 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -58.326 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -69.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -717.171798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.171798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.171798 (E_RNA) where: Base-Base interactions energy: -489.191 where: short stacking energy: -206.719 Base-Backbone interact. energy: -0.561 local terms energy: -227.419409 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -49.709 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: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -719.293902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.293902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.293902 (E_RNA) where: Base-Base interactions energy: -482.271 where: short stacking energy: -211.943 Base-Backbone interact. energy: -0.442 local terms energy: -236.580681 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -62.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -674.247849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.247849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.247849 (E_RNA) where: Base-Base interactions energy: -461.535 where: short stacking energy: -202.603 Base-Backbone interact. energy: -0.337 local terms energy: -212.375582 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -50.653 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: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -588.833855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.833855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.833855 (E_RNA) where: Base-Base interactions energy: -383.748 where: short stacking energy: -195.516 Base-Backbone interact. energy: -0.834 local terms energy: -204.251673 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -508.379080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.379080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.379080 (E_RNA) where: Base-Base interactions energy: -314.728 where: short stacking energy: -139.496 Base-Backbone interact. energy: 0.608 local terms energy: -194.259552 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -39.175 tors. eta vs tors. theta energy: -29.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -524.743352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.743352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.743352 (E_RNA) where: Base-Base interactions energy: -341.474 where: short stacking energy: -158.979 Base-Backbone interact. energy: -0.057 local terms energy: -183.212001 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -35.862 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: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -417.718345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.718345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.718345 (E_RNA) where: Base-Base interactions energy: -244.767 where: short stacking energy: -131.459 Base-Backbone interact. energy: 3.907 local terms energy: -176.859008 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -26.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -233.506571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.506571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.506571 (E_RNA) where: Base-Base interactions energy: -93.031 where: short stacking energy: -91.430 Base-Backbone interact. energy: 0.171 local terms energy: -140.646720 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -9.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -257.177424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.177424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.177424 (E_RNA) where: Base-Base interactions energy: -129.385 where: short stacking energy: -78.017 Base-Backbone interact. energy: 0.260 local terms energy: -128.053155 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: 3.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -786.912186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.912186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.912186 (E_RNA) where: Base-Base interactions energy: -540.130 where: short stacking energy: -236.047 Base-Backbone interact. energy: -0.653 local terms energy: -246.130075 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -72.935 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: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -727.114813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.114813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.114813 (E_RNA) where: Base-Base interactions energy: -514.341 where: short stacking energy: -224.528 Base-Backbone interact. energy: -1.196 local terms energy: -211.577277 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -51.568 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: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -736.193841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.193841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.193841 (E_RNA) where: Base-Base interactions energy: -491.427 where: short stacking energy: -213.528 Base-Backbone interact. energy: 0.375 local terms energy: -245.141828 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -69.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -664.876999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.876999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.876999 (E_RNA) where: Base-Base interactions energy: -446.715 where: short stacking energy: -227.050 Base-Backbone interact. energy: -2.657 local terms energy: -215.505029 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -58.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -597.214714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.214714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.214714 (E_RNA) where: Base-Base interactions energy: -389.568 where: short stacking energy: -166.491 Base-Backbone interact. energy: -1.211 local terms energy: -206.435633 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -541.039658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.039658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.039658 (E_RNA) where: Base-Base interactions energy: -360.001 where: short stacking energy: -144.276 Base-Backbone interact. energy: -0.430 local terms energy: -180.608667 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -547.621389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.621389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.621389 (E_RNA) where: Base-Base interactions energy: -354.353 where: short stacking energy: -171.238 Base-Backbone interact. energy: -0.659 local terms energy: -192.609865 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -402.020472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.020472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.020472 (E_RNA) where: Base-Base interactions energy: -235.071 where: short stacking energy: -123.137 Base-Backbone interact. energy: -1.503 local terms energy: -165.445880 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -22.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -269.336372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.336372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.336372 (E_RNA) where: Base-Base interactions energy: -128.671 where: short stacking energy: -72.959 Base-Backbone interact. energy: -0.028 local terms energy: -140.637143 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -204.822308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.822308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.822308 (E_RNA) where: Base-Base interactions energy: -71.335 where: short stacking energy: -59.243 Base-Backbone interact. energy: 0.193 local terms energy: -133.680646 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: 6.720 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: 379 Temperature: 0.900000 Total energy: -785.328329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.328329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.328329 (E_RNA) where: Base-Base interactions energy: -520.659 where: short stacking energy: -227.532 Base-Backbone interact. energy: -0.548 local terms energy: -264.121788 where: bonds (distance) C4'-P energy: -50.402 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -72.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -712.766426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.766426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.766426 (E_RNA) where: Base-Base interactions energy: -497.598 where: short stacking energy: -217.768 Base-Backbone interact. energy: -1.021 local terms energy: -214.147370 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -56.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -722.620378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.620378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.620378 (E_RNA) where: Base-Base interactions energy: -472.541 where: short stacking energy: -221.124 Base-Backbone interact. energy: -0.355 local terms energy: -249.724942 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -69.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -618.418315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.418315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.418315 (E_RNA) where: Base-Base interactions energy: -404.583 where: short stacking energy: -191.604 Base-Backbone interact. energy: -2.030 local terms energy: -211.805459 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -573.711905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.711905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.711905 (E_RNA) where: Base-Base interactions energy: -363.635 where: short stacking energy: -174.411 Base-Backbone interact. energy: -0.428 local terms energy: -209.648691 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -562.200796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.200796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.200796 (E_RNA) where: Base-Base interactions energy: -369.008 where: short stacking energy: -183.241 Base-Backbone interact. energy: -0.540 local terms energy: -192.653376 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -485.141845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.141845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.141845 (E_RNA) where: Base-Base interactions energy: -313.025 where: short stacking energy: -156.653 Base-Backbone interact. energy: -0.445 local terms energy: -171.672230 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -413.357579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.357579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.357579 (E_RNA) where: Base-Base interactions energy: -245.471 where: short stacking energy: -117.710 Base-Backbone interact. energy: -0.203 local terms energy: -167.682761 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -27.332 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: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -328.267691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.267691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.267691 (E_RNA) where: Base-Base interactions energy: -184.250 where: short stacking energy: -91.387 Base-Backbone interact. energy: -0.327 local terms energy: -143.690352 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -10.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -195.875839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.875839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.875839 (E_RNA) where: Base-Base interactions energy: -52.932 where: short stacking energy: -49.602 Base-Backbone interact. energy: -0.466 local terms energy: -142.477879 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: 11.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -784.966226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.966226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.966226 (E_RNA) where: Base-Base interactions energy: -528.669 where: short stacking energy: -244.610 Base-Backbone interact. energy: -0.114 local terms energy: -256.183464 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -74.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -736.170799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.170799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.170799 (E_RNA) where: Base-Base interactions energy: -509.196 where: short stacking energy: -226.263 Base-Backbone interact. energy: -2.763 local terms energy: -224.211708 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -55.984 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: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -719.811985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.811985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.811985 (E_RNA) where: Base-Base interactions energy: -485.676 where: short stacking energy: -218.318 Base-Backbone interact. energy: -0.736 local terms energy: -233.400674 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -64.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -663.602290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.602290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.602290 (E_RNA) where: Base-Base interactions energy: -438.517 where: short stacking energy: -202.788 Base-Backbone interact. energy: -0.694 local terms energy: -224.391767 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -58.666 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: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -562.212440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.212440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.212440 (E_RNA) where: Base-Base interactions energy: -361.185 where: short stacking energy: -166.587 Base-Backbone interact. energy: -1.172 local terms energy: -199.856023 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -36.767 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: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -596.552665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.552665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.552665 (E_RNA) where: Base-Base interactions energy: -387.898 where: short stacking energy: -172.648 Base-Backbone interact. energy: -1.644 local terms energy: -207.011322 where: bonds (distance) C4'-P energy: -40.040 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -51.299 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -496.707934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.707934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.707934 (E_RNA) where: Base-Base interactions energy: -329.790 where: short stacking energy: -141.476 Base-Backbone interact. energy: 1.592 local terms energy: -168.510599 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -396.911390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.911390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.911390 (E_RNA) where: Base-Base interactions energy: -234.542 where: short stacking energy: -119.053 Base-Backbone interact. energy: 2.438 local terms energy: -164.807177 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -323.097363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.097363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.097363 (E_RNA) where: Base-Base interactions energy: -187.640 where: short stacking energy: -94.995 Base-Backbone interact. energy: -0.500 local terms energy: -134.957275 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -2.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -195.984596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.984596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.984596 (E_RNA) where: Base-Base interactions energy: -78.281 where: short stacking energy: -68.500 Base-Backbone interact. energy: 2.637 local terms energy: -120.340893 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: 3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -777.117500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.117500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.117500 (E_RNA) where: Base-Base interactions energy: -532.899 where: short stacking energy: -232.575 Base-Backbone interact. energy: -0.816 local terms energy: -243.402514 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -53.717 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -70.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -762.618372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.618372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.618372 (E_RNA) where: Base-Base interactions energy: -504.609 where: short stacking energy: -224.650 Base-Backbone interact. energy: -1.143 local terms energy: -256.865780 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -66.791 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: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -704.489816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.489816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.489816 (E_RNA) where: Base-Base interactions energy: -487.875 where: short stacking energy: -213.665 Base-Backbone interact. energy: 3.240 local terms energy: -219.854477 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -59.775 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: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -682.292331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.292331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.292331 (E_RNA) where: Base-Base interactions energy: -453.574 where: short stacking energy: -222.090 Base-Backbone interact. energy: -0.809 local terms energy: -227.908795 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -56.589 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: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -585.329494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.329494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.329494 (E_RNA) where: Base-Base interactions energy: -383.104 where: short stacking energy: -176.473 Base-Backbone interact. energy: 0.798 local terms energy: -203.023501 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -559.616481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.616481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.616481 (E_RNA) where: Base-Base interactions energy: -359.725 where: short stacking energy: -172.449 Base-Backbone interact. energy: -1.368 local terms energy: -198.523704 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -497.656550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.656550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.656550 (E_RNA) where: Base-Base interactions energy: -306.332 where: short stacking energy: -159.545 Base-Backbone interact. energy: -1.186 local terms energy: -190.138542 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -364.783536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.783536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.783536 (E_RNA) where: Base-Base interactions energy: -209.108 where: short stacking energy: -108.680 Base-Backbone interact. energy: -1.743 local terms energy: -153.933049 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -8.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -323.296330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.296330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.296330 (E_RNA) where: Base-Base interactions energy: -159.203 where: short stacking energy: -94.471 Base-Backbone interact. energy: -2.653 local terms energy: -161.439650 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -27.494 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: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -229.251355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.251355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.251355 (E_RNA) where: Base-Base interactions energy: -92.973 where: short stacking energy: -53.129 Base-Backbone interact. energy: -1.095 local terms energy: -135.183334 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -28.410 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: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -772.977637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.977637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.977637 (E_RNA) where: Base-Base interactions energy: -529.904 where: short stacking energy: -225.607 Base-Backbone interact. energy: -0.210 local terms energy: -242.863793 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -68.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -746.785458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.785458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.785458 (E_RNA) where: Base-Base interactions energy: -493.303 where: short stacking energy: -226.034 Base-Backbone interact. energy: -0.572 local terms energy: -252.910393 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -49.135 flat angles P-C4'-P energy: -42.626 tors. eta vs tors. theta energy: -70.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -701.858195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.858195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.858195 (E_RNA) where: Base-Base interactions energy: -499.766 where: short stacking energy: -212.406 Base-Backbone interact. energy: -0.902 local terms energy: -201.189996 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -52.589 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -42.774 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: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -667.145051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.145051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.145051 (E_RNA) where: Base-Base interactions energy: -450.863 where: short stacking energy: -208.307 Base-Backbone interact. energy: 1.999 local terms energy: -218.280655 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -48.023 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -55.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -591.198209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.198209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.198209 (E_RNA) where: Base-Base interactions energy: -382.277 where: short stacking energy: -181.780 Base-Backbone interact. energy: 0.859 local terms energy: -209.780252 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -607.540647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.540647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.540647 (E_RNA) where: Base-Base interactions energy: -395.368 where: short stacking energy: -172.351 Base-Backbone interact. energy: -0.538 local terms energy: -211.634448 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -500.738900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.738900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.738900 (E_RNA) where: Base-Base interactions energy: -328.917 where: short stacking energy: -152.429 Base-Backbone interact. energy: 1.856 local terms energy: -173.677879 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -31.591 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: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -351.918843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.918843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.918843 (E_RNA) where: Base-Base interactions energy: -196.506 where: short stacking energy: -107.156 Base-Backbone interact. energy: -1.761 local terms energy: -153.651786 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -16.035 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: 382 Temperature: 1.300000 Total energy: -315.197793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.197793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.197793 (E_RNA) where: Base-Base interactions energy: -166.285 where: short stacking energy: -90.112 Base-Backbone interact. energy: -0.257 local terms energy: -148.656578 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -9.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -206.450610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.450610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.450610 (E_RNA) where: Base-Base interactions energy: -70.009 where: short stacking energy: -69.397 Base-Backbone interact. energy: 0.864 local terms energy: -137.304819 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: 0.937 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: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -778.465275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.465275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.465275 (E_RNA) where: Base-Base interactions energy: -525.293 where: short stacking energy: -233.060 Base-Backbone interact. energy: -0.173 local terms energy: -252.999344 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -51.630 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -70.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -753.247891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.247891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.247891 (E_RNA) where: Base-Base interactions energy: -507.171 where: short stacking energy: -244.837 Base-Backbone interact. energy: 2.363 local terms energy: -248.440138 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -74.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -715.882504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.882504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.882504 (E_RNA) where: Base-Base interactions energy: -487.036 where: short stacking energy: -210.529 Base-Backbone interact. energy: -0.755 local terms energy: -228.091790 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -56.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -660.137642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.137642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.137642 (E_RNA) where: Base-Base interactions energy: -435.308 where: short stacking energy: -194.222 Base-Backbone interact. energy: -0.707 local terms energy: -224.122006 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -58.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -639.008703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.008703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.008703 (E_RNA) where: Base-Base interactions energy: -426.361 where: short stacking energy: -193.676 Base-Backbone interact. energy: -0.749 local terms energy: -211.899262 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -55.461 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: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -614.899866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.899866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.899866 (E_RNA) where: Base-Base interactions energy: -403.867 where: short stacking energy: -181.834 Base-Backbone interact. energy: 0.303 local terms energy: -211.335860 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -509.564272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.564272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.564272 (E_RNA) where: Base-Base interactions energy: -331.930 where: short stacking energy: -148.354 Base-Backbone interact. energy: 2.239 local terms energy: -179.872698 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -43.894 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: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -370.136664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.136664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.136664 (E_RNA) where: Base-Base interactions energy: -187.228 where: short stacking energy: -109.953 Base-Backbone interact. energy: 1.904 local terms energy: -184.812008 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -316.548720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.548720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.548720 (E_RNA) where: Base-Base interactions energy: -172.664 where: short stacking energy: -78.888 Base-Backbone interact. energy: 1.601 local terms energy: -145.486492 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -24.607 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: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -263.755770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.755770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.755770 (E_RNA) where: Base-Base interactions energy: -141.599 where: short stacking energy: -85.357 Base-Backbone interact. energy: -0.762 local terms energy: -121.395571 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -0.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -753.379709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.379709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.379709 (E_RNA) where: Base-Base interactions energy: -504.002 where: short stacking energy: -210.735 Base-Backbone interact. energy: -0.445 local terms energy: -248.932121 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -62.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -790.085459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.085459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.085459 (E_RNA) where: Base-Base interactions energy: -544.516 where: short stacking energy: -246.788 Base-Backbone interact. energy: 0.240 local terms energy: -245.809545 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -74.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -720.557730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.557730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.557730 (E_RNA) where: Base-Base interactions energy: -498.970 where: short stacking energy: -223.923 Base-Backbone interact. energy: -1.003 local terms energy: -220.584709 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -55.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -657.481570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.481570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.481570 (E_RNA) where: Base-Base interactions energy: -432.680 where: short stacking energy: -212.826 Base-Backbone interact. energy: 2.303 local terms energy: -227.104839 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -64.569 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: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -602.851405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.851405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.851405 (E_RNA) where: Base-Base interactions energy: -399.297 where: short stacking energy: -191.747 Base-Backbone interact. energy: -0.412 local terms energy: -203.142181 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -47.168 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -618.000612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.000612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.000612 (E_RNA) where: Base-Base interactions energy: -414.586 where: short stacking energy: -201.746 Base-Backbone interact. energy: -1.495 local terms energy: -201.919782 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -61.386 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: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -488.024520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.024520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.024520 (E_RNA) where: Base-Base interactions energy: -305.233 where: short stacking energy: -140.867 Base-Backbone interact. energy: 0.042 local terms energy: -182.832985 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -30.723 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: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -345.920004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.920004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.920004 (E_RNA) where: Base-Base interactions energy: -183.949 where: short stacking energy: -94.894 Base-Backbone interact. energy: 0.205 local terms energy: -162.176019 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -18.928 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: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -326.364931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.364931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.364931 (E_RNA) where: Base-Base interactions energy: -187.720 where: short stacking energy: -91.183 Base-Backbone interact. energy: -0.592 local terms energy: -138.052733 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -7.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -236.744500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.744500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.744500 (E_RNA) where: Base-Base interactions energy: -89.901 where: short stacking energy: -59.316 Base-Backbone interact. energy: 0.480 local terms energy: -147.323590 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: 1.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -752.347447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.347447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.347447 (E_RNA) where: Base-Base interactions energy: -518.432 where: short stacking energy: -229.060 Base-Backbone interact. energy: -1.015 local terms energy: -232.900048 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -68.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -779.073120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.073120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.073120 (E_RNA) where: Base-Base interactions energy: -537.253 where: short stacking energy: -241.161 Base-Backbone interact. energy: -0.734 local terms energy: -241.086244 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -75.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -741.384093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.384093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.384093 (E_RNA) where: Base-Base interactions energy: -512.199 where: short stacking energy: -222.177 Base-Backbone interact. energy: -1.661 local terms energy: -227.523756 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -44.882 tors. eta vs tors. theta energy: -52.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -646.603953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.603953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.603953 (E_RNA) where: Base-Base interactions energy: -420.232 where: short stacking energy: -209.203 Base-Backbone interact. energy: -1.199 local terms energy: -225.173110 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -52.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -602.660467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.660467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.660467 (E_RNA) where: Base-Base interactions energy: -391.996 where: short stacking energy: -169.126 Base-Backbone interact. energy: -1.251 local terms energy: -209.412757 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -41.537 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: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -588.522419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.522419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.522419 (E_RNA) where: Base-Base interactions energy: -389.613 where: short stacking energy: -196.891 Base-Backbone interact. energy: -0.030 local terms energy: -198.879424 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -57.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -513.798288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.798288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.798288 (E_RNA) where: Base-Base interactions energy: -332.144 where: short stacking energy: -150.750 Base-Backbone interact. energy: -2.340 local terms energy: -179.314472 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -345.212527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.212527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.212527 (E_RNA) where: Base-Base interactions energy: -199.745 where: short stacking energy: -110.534 Base-Backbone interact. energy: 0.911 local terms energy: -146.378470 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -11.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -341.123157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.123157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.123157 (E_RNA) where: Base-Base interactions energy: -196.417 where: short stacking energy: -112.974 Base-Backbone interact. energy: 1.182 local terms energy: -145.888206 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -16.100 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: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -235.105251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.105251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.105251 (E_RNA) where: Base-Base interactions energy: -95.831 where: short stacking energy: -71.126 Base-Backbone interact. energy: 4.684 local terms energy: -143.957497 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -4.153 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: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -795.923318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.923318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.923318 (E_RNA) where: Base-Base interactions energy: -542.162 where: short stacking energy: -249.428 Base-Backbone interact. energy: -0.689 local terms energy: -253.072634 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -72.763 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: 386 Temperature: 0.950000 Total energy: -745.536800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.536800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.536800 (E_RNA) where: Base-Base interactions energy: -500.325 where: short stacking energy: -216.868 Base-Backbone interact. energy: -0.324 local terms energy: -244.887819 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -67.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -711.694514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.694514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.694514 (E_RNA) where: Base-Base interactions energy: -485.525 where: short stacking energy: -211.998 Base-Backbone interact. energy: -1.857 local terms energy: -224.312594 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -56.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -627.208440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.208440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.208440 (E_RNA) where: Base-Base interactions energy: -417.287 where: short stacking energy: -212.151 Base-Backbone interact. energy: -0.323 local terms energy: -209.598089 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -603.834658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.834658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.834658 (E_RNA) where: Base-Base interactions energy: -400.131 where: short stacking energy: -198.650 Base-Backbone interact. energy: -0.219 local terms energy: -203.484721 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -547.384195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.384195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.384195 (E_RNA) where: Base-Base interactions energy: -371.472 where: short stacking energy: -159.291 Base-Backbone interact. energy: -1.696 local terms energy: -174.216315 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -489.478937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.478937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.478937 (E_RNA) where: Base-Base interactions energy: -324.877 where: short stacking energy: -148.664 Base-Backbone interact. energy: -0.449 local terms energy: -164.153004 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -29.101 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: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -329.363982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.363982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.363982 (E_RNA) where: Base-Base interactions energy: -176.516 where: short stacking energy: -99.202 Base-Backbone interact. energy: -1.029 local terms energy: -151.819420 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -350.629821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.629821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.629821 (E_RNA) where: Base-Base interactions energy: -206.230 where: short stacking energy: -115.745 Base-Backbone interact. energy: 0.438 local terms energy: -144.837931 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -16.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -215.735541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.735541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.735541 (E_RNA) where: Base-Base interactions energy: -73.802 where: short stacking energy: -69.130 Base-Backbone interact. energy: 0.361 local terms energy: -142.294352 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -6.698 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: 387 Temperature: 0.900000 Total energy: -801.247907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.247907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.247907 (E_RNA) where: Base-Base interactions energy: -536.628 where: short stacking energy: -246.047 Base-Backbone interact. energy: -0.466 local terms energy: -264.153856 where: bonds (distance) C4'-P energy: -54.829 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -55.283 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -76.924 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: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -729.254537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.254537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.254537 (E_RNA) where: Base-Base interactions energy: -487.949 where: short stacking energy: -208.928 Base-Backbone interact. energy: -1.452 local terms energy: -239.853546 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -53.379 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -60.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -728.729292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.729292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.729292 (E_RNA) where: Base-Base interactions energy: -503.867 where: short stacking energy: -224.217 Base-Backbone interact. energy: 2.214 local terms energy: -227.075874 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -69.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -614.966444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.966444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.966444 (E_RNA) where: Base-Base interactions energy: -406.806 where: short stacking energy: -185.967 Base-Backbone interact. energy: -0.514 local terms energy: -207.646069 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -613.791859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.791859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.791859 (E_RNA) where: Base-Base interactions energy: -406.869 where: short stacking energy: -201.827 Base-Backbone interact. energy: -0.135 local terms energy: -206.787498 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -54.901 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: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -553.951946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.951946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.951946 (E_RNA) where: Base-Base interactions energy: -375.849 where: short stacking energy: -169.107 Base-Backbone interact. energy: 3.526 local terms energy: -181.628288 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -33.017 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: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -549.743802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.743802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.743802 (E_RNA) where: Base-Base interactions energy: -356.534 where: short stacking energy: -159.052 Base-Backbone interact. energy: -1.181 local terms energy: -192.028767 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -380.400155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.400155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.400155 (E_RNA) where: Base-Base interactions energy: -214.170 where: short stacking energy: -104.808 Base-Backbone interact. energy: -1.305 local terms energy: -164.925132 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -16.039 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: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -297.915254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.915254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.915254 (E_RNA) where: Base-Base interactions energy: -150.691 where: short stacking energy: -87.211 Base-Backbone interact. energy: 0.001 local terms energy: -147.224511 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -20.703 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: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -197.091968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.091968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.091968 (E_RNA) where: Base-Base interactions energy: -56.272 where: short stacking energy: -47.628 Base-Backbone interact. energy: -3.305 local terms energy: -137.514608 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: 7.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -800.826888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.826888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.826888 (E_RNA) where: Base-Base interactions energy: -552.676 where: short stacking energy: -247.124 Base-Backbone interact. energy: -2.164 local terms energy: -245.987038 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -73.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -737.209502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.209502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.209502 (E_RNA) where: Base-Base interactions energy: -502.369 where: short stacking energy: -211.128 Base-Backbone interact. energy: -1.142 local terms energy: -233.698120 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -59.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -740.936920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.936920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.936920 (E_RNA) where: Base-Base interactions energy: -498.852 where: short stacking energy: -208.353 Base-Backbone interact. energy: -0.734 local terms energy: -241.350208 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -67.464 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: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -643.239554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.239554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.239554 (E_RNA) where: Base-Base interactions energy: -426.793 where: short stacking energy: -191.349 Base-Backbone interact. energy: -1.630 local terms energy: -214.815902 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -608.744131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.744131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.744131 (E_RNA) where: Base-Base interactions energy: -401.070 where: short stacking energy: -196.294 Base-Backbone interact. energy: -1.276 local terms energy: -206.398396 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -52.310 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: 388 Temperature: 1.150000 Total energy: -571.723485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.723485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.723485 (E_RNA) where: Base-Base interactions energy: -389.322 where: short stacking energy: -180.944 Base-Backbone interact. energy: -2.707 local terms energy: -179.694939 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -553.507222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.507222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.507222 (E_RNA) where: Base-Base interactions energy: -377.554 where: short stacking energy: -167.681 Base-Backbone interact. energy: -1.291 local terms energy: -174.661872 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -372.320516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.320516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.320516 (E_RNA) where: Base-Base interactions energy: -218.289 where: short stacking energy: -122.030 Base-Backbone interact. energy: 1.307 local terms energy: -155.338813 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -21.736 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: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -330.889708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.889708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.889708 (E_RNA) where: Base-Base interactions energy: -164.929 where: short stacking energy: -99.425 Base-Backbone interact. energy: 1.178 local terms energy: -167.138020 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -27.271 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: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -226.043880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.043880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.043880 (E_RNA) where: Base-Base interactions energy: -107.101 where: short stacking energy: -90.090 Base-Backbone interact. energy: -0.824 local terms energy: -118.118286 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -20.868 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: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -796.104875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.104875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.104875 (E_RNA) where: Base-Base interactions energy: -541.610 where: short stacking energy: -246.827 Base-Backbone interact. energy: -0.468 local terms energy: -254.027405 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -56.490 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -78.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -735.366921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.366921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.366921 (E_RNA) where: Base-Base interactions energy: -488.332 where: short stacking energy: -236.001 Base-Backbone interact. energy: 0.715 local terms energy: -247.750122 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -72.200 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: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -720.220531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.220531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.220531 (E_RNA) where: Base-Base interactions energy: -491.652 where: short stacking energy: -211.902 Base-Backbone interact. energy: -1.058 local terms energy: -227.510684 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -669.654635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.654635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.654635 (E_RNA) where: Base-Base interactions energy: -449.857 where: short stacking energy: -226.226 Base-Backbone interact. energy: 0.404 local terms energy: -220.202381 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -61.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -614.851300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.851300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.851300 (E_RNA) where: Base-Base interactions energy: -424.255 where: short stacking energy: -184.790 Base-Backbone interact. energy: -1.256 local terms energy: -189.340705 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -564.869570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.869570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.869570 (E_RNA) where: Base-Base interactions energy: -366.306 where: short stacking energy: -181.612 Base-Backbone interact. energy: 0.650 local terms energy: -199.213903 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -515.192160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.192160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.192160 (E_RNA) where: Base-Base interactions energy: -330.210 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.274 local terms energy: -184.708335 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -354.105827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.105827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.105827 (E_RNA) where: Base-Base interactions energy: -177.917 where: short stacking energy: -99.160 Base-Backbone interact. energy: -0.073 local terms energy: -176.116427 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -16.575 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: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -261.945968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.945968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.945968 (E_RNA) where: Base-Base interactions energy: -117.354 where: short stacking energy: -81.465 Base-Backbone interact. energy: 1.248 local terms energy: -145.840657 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -6.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -213.960841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.960841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.960841 (E_RNA) where: Base-Base interactions energy: -81.077 where: short stacking energy: -66.660 Base-Backbone interact. energy: -0.252 local terms energy: -132.631439 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: 0.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -809.849623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.849623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.849623 (E_RNA) where: Base-Base interactions energy: -547.892 where: short stacking energy: -250.421 Base-Backbone interact. energy: -0.209 local terms energy: -261.749465 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -55.718 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -74.993 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: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -736.421656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.421656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.421656 (E_RNA) where: Base-Base interactions energy: -487.438 where: short stacking energy: -217.431 Base-Backbone interact. energy: -0.757 local terms energy: -248.226533 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -75.823 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: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -717.460788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.460788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.460788 (E_RNA) where: Base-Base interactions energy: -492.067 where: short stacking energy: -209.064 Base-Backbone interact. energy: -1.141 local terms energy: -224.252858 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -54.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -673.568900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.568900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.568900 (E_RNA) where: Base-Base interactions energy: -460.789 where: short stacking energy: -207.365 Base-Backbone interact. energy: -1.720 local terms energy: -211.060243 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -56.030 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: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -606.673789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.673789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.673789 (E_RNA) where: Base-Base interactions energy: -399.004 where: short stacking energy: -172.818 Base-Backbone interact. energy: -0.602 local terms energy: -207.067427 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -583.188914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.188914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.188914 (E_RNA) where: Base-Base interactions energy: -392.206 where: short stacking energy: -175.539 Base-Backbone interact. energy: -0.633 local terms energy: -190.349531 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -49.142 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: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -518.078271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.078271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.078271 (E_RNA) where: Base-Base interactions energy: -338.543 where: short stacking energy: -171.355 Base-Backbone interact. energy: 3.522 local terms energy: -183.057901 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -42.430 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: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -375.470615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.470615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.470615 (E_RNA) where: Base-Base interactions energy: -205.289 where: short stacking energy: -106.691 Base-Backbone interact. energy: -0.964 local terms energy: -169.216758 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -14.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -303.820309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.820309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.820309 (E_RNA) where: Base-Base interactions energy: -148.133 where: short stacking energy: -81.953 Base-Backbone interact. energy: -0.911 local terms energy: -154.776056 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -3.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -209.662322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.662322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.662322 (E_RNA) where: Base-Base interactions energy: -77.934 where: short stacking energy: -71.836 Base-Backbone interact. energy: 5.773 local terms energy: -137.501629 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: 9.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -793.310235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.310235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.310235 (E_RNA) where: Base-Base interactions energy: -537.534 where: short stacking energy: -239.809 Base-Backbone interact. energy: -1.601 local terms energy: -254.175343 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -52.869 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -77.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -740.720963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.720963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.720963 (E_RNA) where: Base-Base interactions energy: -497.444 where: short stacking energy: -216.047 Base-Backbone interact. energy: -0.459 local terms energy: -242.818236 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -60.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -736.095210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.095210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.095210 (E_RNA) where: Base-Base interactions energy: -493.364 where: short stacking energy: -230.002 Base-Backbone interact. energy: -0.249 local terms energy: -242.482066 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -72.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -652.642121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.642121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.642121 (E_RNA) where: Base-Base interactions energy: -429.610 where: short stacking energy: -199.491 Base-Backbone interact. energy: 0.112 local terms energy: -223.144375 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -38.497 tors. eta vs tors. theta energy: -57.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -647.424928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.424928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.424928 (E_RNA) where: Base-Base interactions energy: -439.770 where: short stacking energy: -194.057 Base-Backbone interact. energy: -0.107 local terms energy: -207.548663 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -59.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -572.990169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.990169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.990169 (E_RNA) where: Base-Base interactions energy: -365.976 where: short stacking energy: -175.247 Base-Backbone interact. energy: -1.459 local terms energy: -205.554697 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -50.893 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -53.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -500.258183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.258183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.258183 (E_RNA) where: Base-Base interactions energy: -305.895 where: short stacking energy: -149.952 Base-Backbone interact. energy: -1.096 local terms energy: -193.268000 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -392.344594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.344594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.344594 (E_RNA) where: Base-Base interactions energy: -232.130 where: short stacking energy: -132.702 Base-Backbone interact. energy: -0.907 local terms energy: -159.307912 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -16.968 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: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -317.357394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.357394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.357394 (E_RNA) where: Base-Base interactions energy: -182.745 where: short stacking energy: -103.286 Base-Backbone interact. energy: 0.877 local terms energy: -135.489305 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -6.713 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: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -201.520697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.520697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.520697 (E_RNA) where: Base-Base interactions energy: -76.095 where: short stacking energy: -65.211 Base-Backbone interact. energy: 1.541 local terms energy: -126.966699 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -16.273 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: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -793.057471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.057471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.057471 (E_RNA) where: Base-Base interactions energy: -543.820 where: short stacking energy: -231.454 Base-Backbone interact. energy: -0.369 local terms energy: -248.869302 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -77.123 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: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -733.926104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.926104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.926104 (E_RNA) where: Base-Base interactions energy: -494.356 where: short stacking energy: -207.077 Base-Backbone interact. energy: -0.564 local terms energy: -239.006468 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -55.017 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -58.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -729.166281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.166281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.166281 (E_RNA) where: Base-Base interactions energy: -473.322 where: short stacking energy: -225.451 Base-Backbone interact. energy: -0.863 local terms energy: -254.980982 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -36.070 tors. eta vs tors. theta energy: -74.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -674.259931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.259931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.259931 (E_RNA) where: Base-Base interactions energy: -447.583 where: short stacking energy: -210.316 Base-Backbone interact. energy: 0.065 local terms energy: -226.741975 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -62.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -657.192998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.192998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.192998 (E_RNA) where: Base-Base interactions energy: -447.009 where: short stacking energy: -206.026 Base-Backbone interact. energy: -1.211 local terms energy: -208.973910 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -53.329 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: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -566.475852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.475852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.475852 (E_RNA) where: Base-Base interactions energy: -376.238 where: short stacking energy: -166.659 Base-Backbone interact. energy: -2.029 local terms energy: -188.208408 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -43.707 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: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -500.525771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.525771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.525771 (E_RNA) where: Base-Base interactions energy: -315.051 where: short stacking energy: -147.852 Base-Backbone interact. energy: 0.551 local terms energy: -186.026156 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -399.133791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.133791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.133791 (E_RNA) where: Base-Base interactions energy: -217.139 where: short stacking energy: -133.972 Base-Backbone interact. energy: -0.903 local terms energy: -181.091346 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -364.226831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.226831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.226831 (E_RNA) where: Base-Base interactions energy: -208.535 where: short stacking energy: -99.794 Base-Backbone interact. energy: -1.013 local terms energy: -154.678296 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -18.199 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: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -202.040706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.040706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.040706 (E_RNA) where: Base-Base interactions energy: -70.731 where: short stacking energy: -61.797 Base-Backbone interact. energy: 1.016 local terms energy: -132.325376 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: 1.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -785.759597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.759597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.759597 (E_RNA) where: Base-Base interactions energy: -536.308 where: short stacking energy: -231.750 Base-Backbone interact. energy: -0.621 local terms energy: -248.830973 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -72.180 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: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -744.119683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.119683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.119683 (E_RNA) where: Base-Base interactions energy: -512.981 where: short stacking energy: -218.672 Base-Backbone interact. energy: 1.315 local terms energy: -232.453556 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -48.655 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -58.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -728.117937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.117937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.117937 (E_RNA) where: Base-Base interactions energy: -493.679 where: short stacking energy: -211.779 Base-Backbone interact. energy: -1.175 local terms energy: -233.264269 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -70.750 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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -642.325073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.325073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.325073 (E_RNA) where: Base-Base interactions energy: -421.170 where: short stacking energy: -201.272 Base-Backbone interact. energy: -1.136 local terms energy: -220.019113 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -56.887 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: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -657.941672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.941672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.941672 (E_RNA) where: Base-Base interactions energy: -445.146 where: short stacking energy: -201.834 Base-Backbone interact. energy: -2.927 local terms energy: -209.868633 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -55.491 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: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -591.954636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.954636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.954636 (E_RNA) where: Base-Base interactions energy: -392.200 where: short stacking energy: -185.904 Base-Backbone interact. energy: 1.604 local terms energy: -201.358831 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -480.951434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.951434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.951434 (E_RNA) where: Base-Base interactions energy: -292.445 where: short stacking energy: -141.414 Base-Backbone interact. energy: -0.231 local terms energy: -188.274965 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -38.243 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: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -446.321223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.321223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.321223 (E_RNA) where: Base-Base interactions energy: -261.849 where: short stacking energy: -122.664 Base-Backbone interact. energy: 1.284 local terms energy: -185.755990 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -26.949 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: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -405.652630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.652630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.652630 (E_RNA) where: Base-Base interactions energy: -236.067 where: short stacking energy: -141.950 Base-Backbone interact. energy: 0.190 local terms energy: -169.776457 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -27.098 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: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -233.097209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.097209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.097209 (E_RNA) where: Base-Base interactions energy: -83.237 where: short stacking energy: -75.025 Base-Backbone interact. energy: -0.347 local terms energy: -149.513017 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -11.345 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: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -759.799194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.799194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.799194 (E_RNA) where: Base-Base interactions energy: -528.282 where: short stacking energy: -238.484 Base-Backbone interact. energy: -0.780 local terms energy: -230.737923 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -58.832 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: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -780.970833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.970833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.970833 (E_RNA) where: Base-Base interactions energy: -543.741 where: short stacking energy: -246.640 Base-Backbone interact. energy: 1.107 local terms energy: -238.336918 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -73.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -735.457427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.457427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.457427 (E_RNA) where: Base-Base interactions energy: -487.699 where: short stacking energy: -210.484 Base-Backbone interact. energy: -1.356 local terms energy: -246.402487 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -49.087 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -75.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -650.873047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.873047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.873047 (E_RNA) where: Base-Base interactions energy: -424.213 where: short stacking energy: -196.671 Base-Backbone interact. energy: 0.837 local terms energy: -227.496767 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -56.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -641.331165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.331165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.331165 (E_RNA) where: Base-Base interactions energy: -430.355 where: short stacking energy: -182.143 Base-Backbone interact. energy: 0.221 local terms energy: -211.196651 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -51.304 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: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -568.216502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.216502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.216502 (E_RNA) where: Base-Base interactions energy: -373.698 where: short stacking energy: -167.592 Base-Backbone interact. energy: -1.035 local terms energy: -193.482779 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -460.513868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.513868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.513868 (E_RNA) where: Base-Base interactions energy: -296.168 where: short stacking energy: -139.933 Base-Backbone interact. energy: -0.888 local terms energy: -163.457989 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -27.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -450.063968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.063968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.063968 (E_RNA) where: Base-Base interactions energy: -294.973 where: short stacking energy: -138.083 Base-Backbone interact. energy: -0.811 local terms energy: -154.280492 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -357.795649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.795649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.795649 (E_RNA) where: Base-Base interactions energy: -189.204 where: short stacking energy: -105.231 Base-Backbone interact. energy: -0.681 local terms energy: -167.911079 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -19.429 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: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -243.681997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.681997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.681997 (E_RNA) where: Base-Base interactions energy: -126.554 where: short stacking energy: -68.378 Base-Backbone interact. energy: 2.169 local terms energy: -119.296962 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -26.738 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: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -768.305306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.305306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.305306 (E_RNA) where: Base-Base interactions energy: -522.188 where: short stacking energy: -232.818 Base-Backbone interact. energy: -0.452 local terms energy: -245.665278 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -51.944 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -63.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -786.917376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.917376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.917376 (E_RNA) where: Base-Base interactions energy: -531.544 where: short stacking energy: -246.834 Base-Backbone interact. energy: -0.216 local terms energy: -255.157984 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -75.718 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: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -732.778417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.778417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.778417 (E_RNA) where: Base-Base interactions energy: -494.854 where: short stacking energy: -218.691 Base-Backbone interact. energy: -0.900 local terms energy: -237.025077 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -69.073 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: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -675.097527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.097527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.097527 (E_RNA) where: Base-Base interactions energy: -449.470 where: short stacking energy: -198.993 Base-Backbone interact. energy: -1.908 local terms energy: -223.719168 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -50.604 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: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -655.370699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.370699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.370699 (E_RNA) where: Base-Base interactions energy: -445.913 where: short stacking energy: -190.842 Base-Backbone interact. energy: -0.175 local terms energy: -209.282723 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -53.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -564.783251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.783251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.783251 (E_RNA) where: Base-Base interactions energy: -376.334 where: short stacking energy: -176.613 Base-Backbone interact. energy: -0.635 local terms energy: -187.813846 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -41.138 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: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -487.027051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.027051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.027051 (E_RNA) where: Base-Base interactions energy: -307.034 where: short stacking energy: -146.977 Base-Backbone interact. energy: -1.434 local terms energy: -178.558594 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -425.012796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.012796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.012796 (E_RNA) where: Base-Base interactions energy: -252.877 where: short stacking energy: -124.627 Base-Backbone interact. energy: -1.115 local terms energy: -171.020442 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -392.393437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.393437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.393437 (E_RNA) where: Base-Base interactions energy: -214.376 where: short stacking energy: -128.651 Base-Backbone interact. energy: -1.526 local terms energy: -176.491026 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -20.056 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: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -213.123623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.123623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.123623 (E_RNA) where: Base-Base interactions energy: -72.801 where: short stacking energy: -70.957 Base-Backbone interact. energy: 3.256 local terms energy: -143.578852 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -23.395 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: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -803.429589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.429589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.429589 (E_RNA) where: Base-Base interactions energy: -541.656 where: short stacking energy: -242.491 Base-Backbone interact. energy: -0.938 local terms energy: -260.835917 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -76.881 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: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -737.868811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.868811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.868811 (E_RNA) where: Base-Base interactions energy: -514.921 where: short stacking energy: -228.089 Base-Backbone interact. energy: 0.331 local terms energy: -223.278486 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -56.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -757.045995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.045995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.045995 (E_RNA) where: Base-Base interactions energy: -508.940 where: short stacking energy: -238.493 Base-Backbone interact. energy: -0.362 local terms energy: -247.743765 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -70.051 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: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -622.230929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.230929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.230929 (E_RNA) where: Base-Base interactions energy: -403.118 where: short stacking energy: -191.795 Base-Backbone interact. energy: 0.051 local terms energy: -219.163419 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -48.483 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: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -649.203145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.203145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.203145 (E_RNA) where: Base-Base interactions energy: -439.299 where: short stacking energy: -200.440 Base-Backbone interact. energy: -0.585 local terms energy: -209.319801 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -561.016364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.016364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.016364 (E_RNA) where: Base-Base interactions energy: -382.853 where: short stacking energy: -185.319 Base-Backbone interact. energy: -0.338 local terms energy: -177.825725 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -34.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -464.509193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.509193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.509193 (E_RNA) where: Base-Base interactions energy: -293.059 where: short stacking energy: -138.976 Base-Backbone interact. energy: -0.772 local terms energy: -170.677663 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -383.466407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.466407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.466407 (E_RNA) where: Base-Base interactions energy: -226.530 where: short stacking energy: -120.185 Base-Backbone interact. energy: 0.969 local terms energy: -157.905279 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -25.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -368.288174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.288174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.288174 (E_RNA) where: Base-Base interactions energy: -200.407 where: short stacking energy: -121.180 Base-Backbone interact. energy: -0.602 local terms energy: -167.279619 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -21.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -217.981554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.981554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.981554 (E_RNA) where: Base-Base interactions energy: -85.233 where: short stacking energy: -52.023 Base-Backbone interact. energy: -0.087 local terms energy: -132.661773 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: 7.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -794.964870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.964870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.964870 (E_RNA) where: Base-Base interactions energy: -542.517 where: short stacking energy: -251.535 Base-Backbone interact. energy: -1.765 local terms energy: -250.682284 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -75.230 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: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -737.469965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.469965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.469965 (E_RNA) where: Base-Base interactions energy: -501.511 where: short stacking energy: -232.267 Base-Backbone interact. energy: -0.976 local terms energy: -234.982352 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -61.895 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: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -725.070074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.070074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.070074 (E_RNA) where: Base-Base interactions energy: -490.173 where: short stacking energy: -211.858 Base-Backbone interact. energy: 1.400 local terms energy: -236.297263 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -64.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -680.916649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.916649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.916649 (E_RNA) where: Base-Base interactions energy: -458.113 where: short stacking energy: -206.614 Base-Backbone interact. energy: 7.357 local terms energy: -230.160583 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -55.967 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: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -624.277584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.277584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.277584 (E_RNA) where: Base-Base interactions energy: -415.967 where: short stacking energy: -178.442 Base-Backbone interact. energy: -0.755 local terms energy: -207.556135 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -551.007636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.007636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.007636 (E_RNA) where: Base-Base interactions energy: -386.601 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.391 local terms energy: -164.016305 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -387.741333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.741333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.741333 (E_RNA) where: Base-Base interactions energy: -236.926 where: short stacking energy: -118.384 Base-Backbone interact. energy: 3.087 local terms energy: -153.902406 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -17.243 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: 397 Temperature: 1.250000 Total energy: -395.009269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.009269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.009269 (E_RNA) where: Base-Base interactions energy: -222.947 where: short stacking energy: -112.179 Base-Backbone interact. energy: 0.128 local terms energy: -172.190003 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -26.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -363.751158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.751158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.751158 (E_RNA) where: Base-Base interactions energy: -200.550 where: short stacking energy: -91.054 Base-Backbone interact. energy: 3.205 local terms energy: -166.406793 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -10.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -221.086396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.086396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.086396 (E_RNA) where: Base-Base interactions energy: -96.823 where: short stacking energy: -71.297 Base-Backbone interact. energy: -0.522 local terms energy: -123.741453 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: 4.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -784.083741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.083741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.083741 (E_RNA) where: Base-Base interactions energy: -532.554 where: short stacking energy: -238.428 Base-Backbone interact. energy: -0.756 local terms energy: -250.773546 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -50.804 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -73.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -739.457515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.457515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.457515 (E_RNA) where: Base-Base interactions energy: -508.143 where: short stacking energy: -211.759 Base-Backbone interact. energy: -0.774 local terms energy: -230.540633 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -58.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -727.396005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.396005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.396005 (E_RNA) where: Base-Base interactions energy: -496.440 where: short stacking energy: -213.816 Base-Backbone interact. energy: -0.769 local terms energy: -230.186836 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -65.518 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: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -679.185457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.185457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.185457 (E_RNA) where: Base-Base interactions energy: -463.348 where: short stacking energy: -208.580 Base-Backbone interact. energy: -1.725 local terms energy: -214.112175 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -57.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -645.430331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.430331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.430331 (E_RNA) where: Base-Base interactions energy: -422.354 where: short stacking energy: -198.937 Base-Backbone interact. energy: -0.573 local terms energy: -222.504138 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -53.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -569.296023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.296023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.296023 (E_RNA) where: Base-Base interactions energy: -369.906 where: short stacking energy: -180.120 Base-Backbone interact. energy: -0.696 local terms energy: -198.693735 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -52.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -410.661929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.661929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.661929 (E_RNA) where: Base-Base interactions energy: -231.047 where: short stacking energy: -118.259 Base-Backbone interact. energy: -0.458 local terms energy: -179.156421 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -344.041392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.041392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.041392 (E_RNA) where: Base-Base interactions energy: -183.320 where: short stacking energy: -111.731 Base-Backbone interact. energy: 1.909 local terms energy: -162.630315 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -352.222207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.222207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.222207 (E_RNA) where: Base-Base interactions energy: -197.441 where: short stacking energy: -105.856 Base-Backbone interact. energy: 0.033 local terms energy: -154.814963 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -24.869 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: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -212.734600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.734600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.734600 (E_RNA) where: Base-Base interactions energy: -97.160 where: short stacking energy: -77.600 Base-Backbone interact. energy: -2.232 local terms energy: -113.342991 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: 1.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -798.719683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.719683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.719683 (E_RNA) where: Base-Base interactions energy: -545.778 where: short stacking energy: -242.781 Base-Backbone interact. energy: -1.778 local terms energy: -251.163606 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -78.821 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: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -743.816476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.816476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.816476 (E_RNA) where: Base-Base interactions energy: -503.681 where: short stacking energy: -222.521 Base-Backbone interact. energy: -0.625 local terms energy: -239.510833 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -56.055 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -63.389 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: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -714.692813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.692813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.692813 (E_RNA) where: Base-Base interactions energy: -476.979 where: short stacking energy: -209.806 Base-Backbone interact. energy: -0.774 local terms energy: -236.939417 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -61.415 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: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -656.394066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.394066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.394066 (E_RNA) where: Base-Base interactions energy: -438.373 where: short stacking energy: -202.038 Base-Backbone interact. energy: -0.677 local terms energy: -217.344307 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -57.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -666.627779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.627779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.627779 (E_RNA) where: Base-Base interactions energy: -447.817 where: short stacking energy: -204.140 Base-Backbone interact. energy: -1.967 local terms energy: -216.844219 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -57.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -537.836723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.836723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.836723 (E_RNA) where: Base-Base interactions energy: -341.616 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.320 local terms energy: -195.901041 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -34.427 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: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -425.877804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.877804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.877804 (E_RNA) where: Base-Base interactions energy: -238.439 where: short stacking energy: -136.945 Base-Backbone interact. energy: -0.726 local terms energy: -186.712971 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -366.639263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.639263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.639263 (E_RNA) where: Base-Base interactions energy: -200.190 where: short stacking energy: -112.313 Base-Backbone interact. energy: -0.981 local terms energy: -165.468134 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -52.245 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -12.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -322.860421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.860421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.860421 (E_RNA) where: Base-Base interactions energy: -163.029 where: short stacking energy: -106.795 Base-Backbone interact. energy: 2.060 local terms energy: -161.890943 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -22.480 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: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -200.786114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.786114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.786114 (E_RNA) where: Base-Base interactions energy: -58.244 where: short stacking energy: -55.907 Base-Backbone interact. energy: 1.327 local terms energy: -143.869608 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -23.558 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: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -785.568137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.568137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.568137 (E_RNA) where: Base-Base interactions energy: -528.106 where: short stacking energy: -239.253 Base-Backbone interact. energy: -0.018 local terms energy: -257.443808 where: bonds (distance) C4'-P energy: -50.896 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -75.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -731.860556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.860556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.860556 (E_RNA) where: Base-Base interactions energy: -502.794 where: short stacking energy: -228.549 Base-Backbone interact. energy: -0.465 local terms energy: -228.602273 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -62.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -733.687443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.687443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.687443 (E_RNA) where: Base-Base interactions energy: -479.534 where: short stacking energy: -213.514 Base-Backbone interact. energy: -0.966 local terms energy: -253.187665 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -51.833 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -70.117 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: 400 Temperature: 1.050000 Total energy: -650.204448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.204448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.204448 (E_RNA) where: Base-Base interactions energy: -429.591 where: short stacking energy: -191.228 Base-Backbone interact. energy: -2.125 local terms energy: -218.488730 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -653.790763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.790763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.790763 (E_RNA) where: Base-Base interactions energy: -447.241 where: short stacking energy: -207.079 Base-Backbone interact. energy: -0.745 local terms energy: -205.804522 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -48.433 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -61.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -548.228669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.228669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.228669 (E_RNA) where: Base-Base interactions energy: -358.817 where: short stacking energy: -166.643 Base-Backbone interact. energy: -1.820 local terms energy: -187.591417 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -452.063881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.063881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.063881 (E_RNA) where: Base-Base interactions energy: -289.072 where: short stacking energy: -160.144 Base-Backbone interact. energy: 2.656 local terms energy: -165.647843 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -349.011075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.011075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.011075 (E_RNA) where: Base-Base interactions energy: -190.102 where: short stacking energy: -107.098 Base-Backbone interact. energy: -1.057 local terms energy: -157.851985 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -8.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -293.626293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.626293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.626293 (E_RNA) where: Base-Base interactions energy: -142.494 where: short stacking energy: -91.088 Base-Backbone interact. energy: -0.381 local terms energy: -150.751323 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -18.196 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: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -204.072880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.072880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.072880 (E_RNA) where: Base-Base interactions energy: -83.877 where: short stacking energy: -79.349 Base-Backbone interact. energy: -0.084 local terms energy: -120.112079 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: 2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -793.070235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.070235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.070235 (E_RNA) where: Base-Base interactions energy: -538.391 where: short stacking energy: -248.973 Base-Backbone interact. energy: -0.678 local terms energy: -254.001652 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -54.862 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -75.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -735.054418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.054418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.054418 (E_RNA) where: Base-Base interactions energy: -489.279 where: short stacking energy: -219.672 Base-Backbone interact. energy: -1.250 local terms energy: -244.525608 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -52.470 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -67.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -694.951875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.951875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.951875 (E_RNA) where: Base-Base interactions energy: -470.011 where: short stacking energy: -204.169 Base-Backbone interact. energy: -0.784 local terms energy: -224.156348 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -55.939 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: 401 Temperature: 1.050000 Total energy: -645.574228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.574228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.574228 (E_RNA) where: Base-Base interactions energy: -432.828 where: short stacking energy: -191.668 Base-Backbone interact. energy: -0.447 local terms energy: -212.298916 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -45.673 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: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -645.710891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.710891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.710891 (E_RNA) where: Base-Base interactions energy: -438.466 where: short stacking energy: -199.470 Base-Backbone interact. energy: -0.521 local terms energy: -206.723721 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -526.262170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.262170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.262170 (E_RNA) where: Base-Base interactions energy: -341.779 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.576 local terms energy: -183.907011 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -32.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -460.534209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.534209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.534209 (E_RNA) where: Base-Base interactions energy: -281.815 where: short stacking energy: -148.224 Base-Backbone interact. energy: -0.589 local terms energy: -178.130212 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -374.183384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.183384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.183384 (E_RNA) where: Base-Base interactions energy: -215.206 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.582 local terms energy: -158.395120 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -291.011842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.011842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.011842 (E_RNA) where: Base-Base interactions energy: -144.138 where: short stacking energy: -86.499 Base-Backbone interact. energy: 3.971 local terms energy: -150.845642 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -3.625 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: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -215.392638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.392638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.392638 (E_RNA) where: Base-Base interactions energy: -96.492 where: short stacking energy: -63.833 Base-Backbone interact. energy: -0.710 local terms energy: -118.190524 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: 7.631 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: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -792.006742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.006742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.006742 (E_RNA) where: Base-Base interactions energy: -535.849 where: short stacking energy: -242.483 Base-Backbone interact. energy: -1.107 local terms energy: -255.051252 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -72.160 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: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -737.403905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.403905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.403905 (E_RNA) where: Base-Base interactions energy: -494.586 where: short stacking energy: -233.982 Base-Backbone interact. energy: -1.812 local terms energy: -241.005645 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -71.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -709.600488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.600488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.600488 (E_RNA) where: Base-Base interactions energy: -474.332 where: short stacking energy: -217.751 Base-Backbone interact. energy: -0.425 local terms energy: -234.844170 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -58.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -650.665867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.665867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.665867 (E_RNA) where: Base-Base interactions energy: -432.671 where: short stacking energy: -198.477 Base-Backbone interact. energy: -1.208 local terms energy: -216.786679 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -55.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -650.336142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.336142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.336142 (E_RNA) where: Base-Base interactions energy: -439.227 where: short stacking energy: -197.306 Base-Backbone interact. energy: -0.094 local terms energy: -211.015222 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -537.524002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.524002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.524002 (E_RNA) where: Base-Base interactions energy: -339.290 where: short stacking energy: -156.424 Base-Backbone interact. energy: -2.845 local terms energy: -195.388793 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -43.773 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: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -451.877361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.877361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.877361 (E_RNA) where: Base-Base interactions energy: -260.192 where: short stacking energy: -139.610 Base-Backbone interact. energy: -1.928 local terms energy: -189.757113 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -27.657 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: 402 Temperature: 1.250000 Total energy: -364.528011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.528011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.528011 (E_RNA) where: Base-Base interactions energy: -211.663 where: short stacking energy: -103.916 Base-Backbone interact. energy: -0.648 local terms energy: -152.217752 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -11.273 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: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -218.786213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.786213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.786213 (E_RNA) where: Base-Base interactions energy: -94.301 where: short stacking energy: -78.842 Base-Backbone interact. energy: 0.647 local terms energy: -125.132167 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -7.260 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: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -283.394351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.394351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.394351 (E_RNA) where: Base-Base interactions energy: -139.241 where: short stacking energy: -79.556 Base-Backbone interact. energy: 0.648 local terms energy: -144.801405 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -51.828 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -23.433 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: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -794.213867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.213867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.213867 (E_RNA) where: Base-Base interactions energy: -543.961 where: short stacking energy: -235.010 Base-Backbone interact. energy: -0.749 local terms energy: -249.504544 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -71.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -734.943506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.943506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.943506 (E_RNA) where: Base-Base interactions energy: -492.428 where: short stacking energy: -219.415 Base-Backbone interact. energy: -0.958 local terms energy: -241.557392 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -64.242 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: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -749.519014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.519014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.519014 (E_RNA) where: Base-Base interactions energy: -503.274 where: short stacking energy: -238.522 Base-Backbone interact. energy: -0.521 local terms energy: -245.723525 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -71.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -652.611733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.611733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.611733 (E_RNA) where: Base-Base interactions energy: -424.865 where: short stacking energy: -198.783 Base-Backbone interact. energy: -0.848 local terms energy: -226.898677 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -61.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -622.532084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.532084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.532084 (E_RNA) where: Base-Base interactions energy: -422.194 where: short stacking energy: -198.755 Base-Backbone interact. energy: -2.858 local terms energy: -197.480562 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -52.041 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: 403 Temperature: 1.150000 Total energy: -499.636055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.636055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.636055 (E_RNA) where: Base-Base interactions energy: -317.694 where: short stacking energy: -144.527 Base-Backbone interact. energy: 2.279 local terms energy: -184.220503 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -30.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -427.612696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.612696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.612696 (E_RNA) where: Base-Base interactions energy: -243.300 where: short stacking energy: -125.309 Base-Backbone interact. energy: -0.093 local terms energy: -184.220495 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -23.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -366.603396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.603396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.603396 (E_RNA) where: Base-Base interactions energy: -207.153 where: short stacking energy: -107.054 Base-Backbone interact. energy: 4.628 local terms energy: -164.078520 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -11.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -260.046453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.046453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.046453 (E_RNA) where: Base-Base interactions energy: -113.670 where: short stacking energy: -54.521 Base-Backbone interact. energy: 0.202 local terms energy: -146.578149 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: 5.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -231.380698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.380698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.380698 (E_RNA) where: Base-Base interactions energy: -96.560 where: short stacking energy: -60.919 Base-Backbone interact. energy: -0.894 local terms energy: -133.927048 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: 2.080 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: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -745.453232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.453232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.453232 (E_RNA) where: Base-Base interactions energy: -511.210 where: short stacking energy: -234.332 Base-Backbone interact. energy: -0.454 local terms energy: -233.789566 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -67.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -778.465317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.465317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.465317 (E_RNA) where: Base-Base interactions energy: -529.880 where: short stacking energy: -228.260 Base-Backbone interact. energy: -0.776 local terms energy: -247.809500 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -53.043 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -70.366 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: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -722.136990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.136990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.136990 (E_RNA) where: Base-Base interactions energy: -489.443 where: short stacking energy: -213.175 Base-Backbone interact. energy: -0.529 local terms energy: -232.164861 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -66.653 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: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -638.462040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.462040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.462040 (E_RNA) where: Base-Base interactions energy: -416.956 where: short stacking energy: -216.017 Base-Backbone interact. energy: 0.978 local terms energy: -222.484736 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -53.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -626.931413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.931413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.931413 (E_RNA) where: Base-Base interactions energy: -401.890 where: short stacking energy: -178.326 Base-Backbone interact. energy: -0.692 local terms energy: -224.350248 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -51.561 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -55.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -518.450947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.450947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.450947 (E_RNA) where: Base-Base interactions energy: -317.853 where: short stacking energy: -156.413 Base-Backbone interact. energy: -0.997 local terms energy: -199.600677 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -395.269078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.269078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.269078 (E_RNA) where: Base-Base interactions energy: -231.078 where: short stacking energy: -123.646 Base-Backbone interact. energy: -0.519 local terms energy: -163.672170 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -16.318 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: 404 Temperature: 1.250000 Total energy: -434.315544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.315544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.315544 (E_RNA) where: Base-Base interactions energy: -243.955 where: short stacking energy: -133.503 Base-Backbone interact. energy: -0.167 local terms energy: -190.193599 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -33.263 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: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -235.794778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.794778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.794778 (E_RNA) where: Base-Base interactions energy: -96.459 where: short stacking energy: -53.338 Base-Backbone interact. energy: 2.771 local terms energy: -142.106824 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -5.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -193.589698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.589698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.589698 (E_RNA) where: Base-Base interactions energy: -72.580 where: short stacking energy: -60.004 Base-Backbone interact. energy: 6.045 local terms energy: -127.055668 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: 4.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -732.722460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.722460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.722460 (E_RNA) where: Base-Base interactions energy: -497.337 where: short stacking energy: -228.650 Base-Backbone interact. energy: -1.548 local terms energy: -233.837111 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -60.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -765.835781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.835781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.835781 (E_RNA) where: Base-Base interactions energy: -521.781 where: short stacking energy: -224.476 Base-Backbone interact. energy: -1.835 local terms energy: -242.220175 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -62.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -718.186196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.186196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.186196 (E_RNA) where: Base-Base interactions energy: -482.273 where: short stacking energy: -221.328 Base-Backbone interact. energy: -0.123 local terms energy: -235.790070 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -71.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -659.485258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.485258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.485258 (E_RNA) where: Base-Base interactions energy: -443.371 where: short stacking energy: -213.146 Base-Backbone interact. energy: -1.565 local terms energy: -214.549064 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -60.182 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: 405 Temperature: 1.100000 Total energy: -638.835259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.835259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.835259 (E_RNA) where: Base-Base interactions energy: -436.794 where: short stacking energy: -205.779 Base-Backbone interact. energy: -1.569 local terms energy: -200.471975 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -52.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -519.608869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.608869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.608869 (E_RNA) where: Base-Base interactions energy: -339.867 where: short stacking energy: -168.756 Base-Backbone interact. energy: -1.723 local terms energy: -178.018915 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -401.906531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.906531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.906531 (E_RNA) where: Base-Base interactions energy: -227.757 where: short stacking energy: -120.367 Base-Backbone interact. energy: -0.651 local terms energy: -173.498721 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -23.400 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: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -406.726856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.726856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.726856 (E_RNA) where: Base-Base interactions energy: -230.436 where: short stacking energy: -140.124 Base-Backbone interact. energy: 0.241 local terms energy: -176.531831 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -26.933 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: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -226.503150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.503150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.503150 (E_RNA) where: Base-Base interactions energy: -84.208 where: short stacking energy: -63.569 Base-Backbone interact. energy: -1.592 local terms energy: -140.703099 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: 2.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -220.220091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.220091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.220091 (E_RNA) where: Base-Base interactions energy: -91.926 where: short stacking energy: -72.981 Base-Backbone interact. energy: 0.941 local terms energy: -129.235841 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -2.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -779.654402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.654402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.654402 (E_RNA) where: Base-Base interactions energy: -522.723 where: short stacking energy: -232.851 Base-Backbone interact. energy: -1.016 local terms energy: -255.915824 where: bonds (distance) C4'-P energy: -50.151 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -69.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -712.280953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.280953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.280953 (E_RNA) where: Base-Base interactions energy: -492.247 where: short stacking energy: -204.163 Base-Backbone interact. energy: -1.198 local terms energy: -218.835929 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -55.766 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: 406 Temperature: 1.000000 Total energy: -722.709663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.709663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.709663 (E_RNA) where: Base-Base interactions energy: -489.500 where: short stacking energy: -224.702 Base-Backbone interact. energy: 1.030 local terms energy: -234.239754 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -71.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -682.239963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.239963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.239963 (E_RNA) where: Base-Base interactions energy: -436.862 where: short stacking energy: -204.008 Base-Backbone interact. energy: -0.594 local terms energy: -244.784554 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -41.059 tors. eta vs tors. theta energy: -57.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -606.933006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.933006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.933006 (E_RNA) where: Base-Base interactions energy: -405.199 where: short stacking energy: -178.673 Base-Backbone interact. energy: -0.650 local terms energy: -201.084844 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -537.265481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.265481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.265481 (E_RNA) where: Base-Base interactions energy: -348.391 where: short stacking energy: -153.550 Base-Backbone interact. energy: -0.353 local terms energy: -188.521940 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -407.013557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.013557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.013557 (E_RNA) where: Base-Base interactions energy: -226.484 where: short stacking energy: -119.968 Base-Backbone interact. energy: -0.523 local terms energy: -180.005921 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -27.318 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: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -369.016316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.016316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.016316 (E_RNA) where: Base-Base interactions energy: -213.351 where: short stacking energy: -140.458 Base-Backbone interact. energy: 3.081 local terms energy: -158.746409 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -24.757 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: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -227.127851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.127851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.127851 (E_RNA) where: Base-Base interactions energy: -87.740 where: short stacking energy: -54.874 Base-Backbone interact. energy: -1.370 local terms energy: -138.017589 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -26.830 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: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -239.128427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.128427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.128427 (E_RNA) where: Base-Base interactions energy: -103.418 where: short stacking energy: -66.881 Base-Backbone interact. energy: -0.455 local terms energy: -135.254986 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: 7.342 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: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -794.569641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.569641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.569641 (E_RNA) where: Base-Base interactions energy: -539.694 where: short stacking energy: -241.612 Base-Backbone interact. energy: -1.698 local terms energy: -253.178495 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -73.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -714.879370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.879370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.879370 (E_RNA) where: Base-Base interactions energy: -499.328 where: short stacking energy: -213.353 Base-Backbone interact. energy: -0.679 local terms energy: -214.872476 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -56.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -729.944875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.944875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.944875 (E_RNA) where: Base-Base interactions energy: -496.344 where: short stacking energy: -232.485 Base-Backbone interact. energy: -0.150 local terms energy: -233.451411 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -77.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -666.511782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.511782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.511782 (E_RNA) where: Base-Base interactions energy: -433.920 where: short stacking energy: -206.236 Base-Backbone interact. energy: -1.718 local terms energy: -230.873198 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -55.062 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: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -622.375959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.375959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.375959 (E_RNA) where: Base-Base interactions energy: -414.564 where: short stacking energy: -178.399 Base-Backbone interact. energy: -0.949 local terms energy: -206.863021 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -559.776698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.776698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.776698 (E_RNA) where: Base-Base interactions energy: -364.009 where: short stacking energy: -152.426 Base-Backbone interact. energy: -0.345 local terms energy: -195.423388 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -386.562472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.562472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.562472 (E_RNA) where: Base-Base interactions energy: -224.995 where: short stacking energy: -133.623 Base-Backbone interact. energy: -1.643 local terms energy: -159.924405 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -45.739 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -16.685 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: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -361.572361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.572361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.572361 (E_RNA) where: Base-Base interactions energy: -202.924 where: short stacking energy: -127.361 Base-Backbone interact. energy: 0.622 local terms energy: -159.270354 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -17.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -221.930549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.930549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.930549 (E_RNA) where: Base-Base interactions energy: -84.489 where: short stacking energy: -78.421 Base-Backbone interact. energy: 0.176 local terms energy: -137.617498 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -1.150 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: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -219.896505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.896505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.896505 (E_RNA) where: Base-Base interactions energy: -94.905 where: short stacking energy: -76.916 Base-Backbone interact. energy: -1.992 local terms energy: -122.999946 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -21.478 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: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -791.655467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.655467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.655467 (E_RNA) where: Base-Base interactions energy: -544.815 where: short stacking energy: -243.759 Base-Backbone interact. energy: -0.804 local terms energy: -246.036645 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -68.320 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: 408 Temperature: 0.950000 Total energy: -735.564920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.564920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.564920 (E_RNA) where: Base-Base interactions energy: -493.022 where: short stacking energy: -214.178 Base-Backbone interact. energy: -1.897 local terms energy: -240.645788 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -60.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -727.719445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.719445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.719445 (E_RNA) where: Base-Base interactions energy: -482.346 where: short stacking energy: -214.710 Base-Backbone interact. energy: -0.359 local terms energy: -245.014587 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -67.634 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: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -663.497002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.497002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.497002 (E_RNA) where: Base-Base interactions energy: -429.739 where: short stacking energy: -214.457 Base-Backbone interact. energy: -1.504 local terms energy: -232.254181 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -51.871 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -66.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -596.848026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.848026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.848026 (E_RNA) where: Base-Base interactions energy: -386.661 where: short stacking energy: -190.534 Base-Backbone interact. energy: -0.461 local terms energy: -209.726340 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -55.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -627.171814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.171814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.171814 (E_RNA) where: Base-Base interactions energy: -427.333 where: short stacking energy: -183.852 Base-Backbone interact. energy: -0.040 local terms energy: -199.798427 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -52.610 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: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -433.276652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.276652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.276652 (E_RNA) where: Base-Base interactions energy: -269.586 where: short stacking energy: -138.065 Base-Backbone interact. energy: -0.711 local terms energy: -162.979606 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -366.464859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.464859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.464859 (E_RNA) where: Base-Base interactions energy: -212.715 where: short stacking energy: -104.827 Base-Backbone interact. energy: 1.390 local terms energy: -155.139692 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -12.737 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: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -218.920720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.920720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.920720 (E_RNA) where: Base-Base interactions energy: -93.374 where: short stacking energy: -69.001 Base-Backbone interact. energy: -1.548 local terms energy: -123.999082 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: 13.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -204.990949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.990949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.990949 (E_RNA) where: Base-Base interactions energy: -79.900 where: short stacking energy: -55.593 Base-Backbone interact. energy: 0.822 local terms energy: -125.912295 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: 3.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -789.981034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.981034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.981034 (E_RNA) where: Base-Base interactions energy: -561.741 where: short stacking energy: -245.506 Base-Backbone interact. energy: 0.024 local terms energy: -228.263374 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -68.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -731.805752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.805752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.805752 (E_RNA) where: Base-Base interactions energy: -485.144 where: short stacking energy: -210.400 Base-Backbone interact. energy: -0.400 local terms energy: -246.261720 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -62.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -708.711680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.711680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.711680 (E_RNA) where: Base-Base interactions energy: -459.796 where: short stacking energy: -207.768 Base-Backbone interact. energy: -0.937 local terms energy: -247.978955 where: bonds (distance) C4'-P energy: -55.003 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -52.616 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -59.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -675.222724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.222724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.222724 (E_RNA) where: Base-Base interactions energy: -455.951 where: short stacking energy: -205.473 Base-Backbone interact. energy: -0.488 local terms energy: -218.783712 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -68.605 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: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -558.290762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.290762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.290762 (E_RNA) where: Base-Base interactions energy: -376.198 where: short stacking energy: -168.800 Base-Backbone interact. energy: 0.058 local terms energy: -182.151048 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -633.350861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.350861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.350861 (E_RNA) where: Base-Base interactions energy: -430.260 where: short stacking energy: -179.933 Base-Backbone interact. energy: -1.213 local terms energy: -201.878562 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -424.292995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.292995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.292995 (E_RNA) where: Base-Base interactions energy: -247.013 where: short stacking energy: -137.614 Base-Backbone interact. energy: -1.075 local terms energy: -176.205286 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -422.460278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.460278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.460278 (E_RNA) where: Base-Base interactions energy: -257.583 where: short stacking energy: -129.474 Base-Backbone interact. energy: -0.899 local terms energy: -163.978731 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -227.024088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.024088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.024088 (E_RNA) where: Base-Base interactions energy: -101.341 where: short stacking energy: -55.751 Base-Backbone interact. energy: -2.444 local terms energy: -123.238821 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: 0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -210.472217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.472217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.472217 (E_RNA) where: Base-Base interactions energy: -64.762 where: short stacking energy: -58.964 Base-Backbone interact. energy: -0.967 local terms energy: -144.743354 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: 3.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -795.024712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.024712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.024712 (E_RNA) where: Base-Base interactions energy: -535.728 where: short stacking energy: -234.909 Base-Backbone interact. energy: -1.324 local terms energy: -257.973029 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -56.476 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -70.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -754.862929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.862929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.862929 (E_RNA) where: Base-Base interactions energy: -495.813 where: short stacking energy: -230.629 Base-Backbone interact. energy: -0.339 local terms energy: -258.710754 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -71.039 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: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -692.513478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.513478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.513478 (E_RNA) where: Base-Base interactions energy: -453.783 where: short stacking energy: -233.023 Base-Backbone interact. energy: 2.825 local terms energy: -241.555160 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -64.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -682.963628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.963628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.963628 (E_RNA) where: Base-Base interactions energy: -464.481 where: short stacking energy: -198.877 Base-Backbone interact. energy: -0.547 local terms energy: -217.934871 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -56.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -644.617114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.617114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.617114 (E_RNA) where: Base-Base interactions energy: -438.365 where: short stacking energy: -177.117 Base-Backbone interact. energy: -1.238 local terms energy: -205.014084 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -537.109507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.109507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.109507 (E_RNA) where: Base-Base interactions energy: -357.028 where: short stacking energy: -150.943 Base-Backbone interact. energy: -1.167 local terms energy: -178.913861 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -407.009754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.009754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.009754 (E_RNA) where: Base-Base interactions energy: -242.947 where: short stacking energy: -115.255 Base-Backbone interact. energy: 0.706 local terms energy: -164.768534 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -21.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -405.951354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.951354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.951354 (E_RNA) where: Base-Base interactions energy: -232.492 where: short stacking energy: -118.729 Base-Backbone interact. energy: -0.332 local terms energy: -173.127862 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -224.654606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.654606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.654606 (E_RNA) where: Base-Base interactions energy: -97.811 where: short stacking energy: -75.616 Base-Backbone interact. energy: 4.816 local terms energy: -131.659531 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -1.458 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: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -200.545318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.545318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.545318 (E_RNA) where: Base-Base interactions energy: -81.333 where: short stacking energy: -61.899 Base-Backbone interact. energy: 0.367 local terms energy: -119.579421 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: 5.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -810.095279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.095279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.095279 (E_RNA) where: Base-Base interactions energy: -563.023 where: short stacking energy: -247.145 Base-Backbone interact. energy: -1.618 local terms energy: -245.454769 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -38.676 tors. eta vs tors. theta energy: -67.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -742.828901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.828901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.828901 (E_RNA) where: Base-Base interactions energy: -496.863 where: short stacking energy: -237.951 Base-Backbone interact. energy: -0.284 local terms energy: -245.682068 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -74.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -677.329701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.329701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.329701 (E_RNA) where: Base-Base interactions energy: -448.098 where: short stacking energy: -207.685 Base-Backbone interact. energy: -1.536 local terms energy: -227.696511 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -65.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -692.255369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.255369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.255369 (E_RNA) where: Base-Base interactions energy: -477.003 where: short stacking energy: -215.780 Base-Backbone interact. energy: -1.751 local terms energy: -213.500922 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -52.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -666.721730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.721730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.721730 (E_RNA) where: Base-Base interactions energy: -436.689 where: short stacking energy: -210.367 Base-Backbone interact. energy: 1.044 local terms energy: -231.076549 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -62.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -570.949669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.949669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.949669 (E_RNA) where: Base-Base interactions energy: -372.596 where: short stacking energy: -156.145 Base-Backbone interact. energy: -2.231 local terms energy: -196.123553 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -411.920989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.920989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.920989 (E_RNA) where: Base-Base interactions energy: -235.758 where: short stacking energy: -136.772 Base-Backbone interact. energy: -1.060 local terms energy: -175.103078 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -415.040047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.040047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.040047 (E_RNA) where: Base-Base interactions energy: -232.446 where: short stacking energy: -129.552 Base-Backbone interact. energy: -0.494 local terms energy: -182.099618 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -37.339 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: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -233.262077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.262077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.262077 (E_RNA) where: Base-Base interactions energy: -83.941 where: short stacking energy: -60.440 Base-Backbone interact. energy: 0.247 local terms energy: -149.567589 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -27.368 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: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -216.946511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.946511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.946511 (E_RNA) where: Base-Base interactions energy: -94.346 where: short stacking energy: -74.045 Base-Backbone interact. energy: -1.054 local terms energy: -121.546595 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: 4.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -809.202815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.202815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.202815 (E_RNA) where: Base-Base interactions energy: -545.586 where: short stacking energy: -222.056 Base-Backbone interact. energy: -0.218 local terms energy: -263.398503 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -38.683 tors. eta vs tors. theta energy: -67.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -738.355486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.355486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.355486 (E_RNA) where: Base-Base interactions energy: -496.129 where: short stacking energy: -208.534 Base-Backbone interact. energy: -0.444 local terms energy: -241.782530 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -55.016 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -68.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -709.061349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.061349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.061349 (E_RNA) where: Base-Base interactions energy: -481.403 where: short stacking energy: -222.610 Base-Backbone interact. energy: -0.195 local terms energy: -227.463316 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -60.262 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: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -667.890056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.890056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.890056 (E_RNA) where: Base-Base interactions energy: -450.353 where: short stacking energy: -230.803 Base-Backbone interact. energy: 0.124 local terms energy: -217.661414 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -62.552 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: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -643.879860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.879860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.879860 (E_RNA) where: Base-Base interactions energy: -424.692 where: short stacking energy: -212.223 Base-Backbone interact. energy: -1.054 local terms energy: -218.133220 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -55.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -571.340752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.340752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.340752 (E_RNA) where: Base-Base interactions energy: -379.890 where: short stacking energy: -162.809 Base-Backbone interact. energy: 2.972 local terms energy: -194.423575 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -404.186856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.186856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.186856 (E_RNA) where: Base-Base interactions energy: -219.379 where: short stacking energy: -132.953 Base-Backbone interact. energy: -0.600 local terms energy: -184.207939 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -373.640723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.640723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.640723 (E_RNA) where: Base-Base interactions energy: -204.306 where: short stacking energy: -124.790 Base-Backbone interact. energy: -2.231 local terms energy: -167.103251 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -24.516 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: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -244.072385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.072385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.072385 (E_RNA) where: Base-Base interactions energy: -90.213 where: short stacking energy: -79.537 Base-Backbone interact. energy: 0.411 local terms energy: -154.270512 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -8.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -190.820947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.820947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.820947 (E_RNA) where: Base-Base interactions energy: -70.131 where: short stacking energy: -57.068 Base-Backbone interact. energy: 0.232 local terms energy: -120.922078 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: 4.771 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: 413 Temperature: 0.900000 Total energy: -805.058285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.058285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.058285 (E_RNA) where: Base-Base interactions energy: -552.958 where: short stacking energy: -250.533 Base-Backbone interact. energy: -0.329 local terms energy: -251.771878 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -74.909 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: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -747.754512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.754512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.754512 (E_RNA) where: Base-Base interactions energy: -507.486 where: short stacking energy: -237.275 Base-Backbone interact. energy: 1.151 local terms energy: -241.420046 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -72.630 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: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -687.606921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.606921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.606921 (E_RNA) where: Base-Base interactions energy: -463.319 where: short stacking energy: -200.267 Base-Backbone interact. energy: 0.745 local terms energy: -225.032463 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -651.630443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.630443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.630443 (E_RNA) where: Base-Base interactions energy: -437.594 where: short stacking energy: -206.205 Base-Backbone interact. energy: -0.910 local terms energy: -213.125860 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -619.998878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.998878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.998878 (E_RNA) where: Base-Base interactions energy: -406.645 where: short stacking energy: -190.984 Base-Backbone interact. energy: -0.229 local terms energy: -213.124817 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -421.409561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.409561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.409561 (E_RNA) where: Base-Base interactions energy: -254.120 where: short stacking energy: -149.337 Base-Backbone interact. energy: -0.559 local terms energy: -166.731102 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -31.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -531.777675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.777675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.777675 (E_RNA) where: Base-Base interactions energy: -354.134 where: short stacking energy: -164.998 Base-Backbone interact. energy: 0.293 local terms energy: -177.936771 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -30.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -395.941733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.941733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.941733 (E_RNA) where: Base-Base interactions energy: -235.486 where: short stacking energy: -127.493 Base-Backbone interact. energy: -1.547 local terms energy: -158.908092 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -216.845848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.845848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.845848 (E_RNA) where: Base-Base interactions energy: -63.886 where: short stacking energy: -48.434 Base-Backbone interact. energy: 0.842 local terms energy: -153.801517 where: bonds (distance) C4'-P energy: -51.918 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: 4.442 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: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -201.748974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.748974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.748974 (E_RNA) where: Base-Base interactions energy: -85.819 where: short stacking energy: -84.826 Base-Backbone interact. energy: 0.685 local terms energy: -116.615042 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: 1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -802.419219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.419219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.419219 (E_RNA) where: Base-Base interactions energy: -550.145 where: short stacking energy: -243.827 Base-Backbone interact. energy: -1.174 local terms energy: -251.100488 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -71.808 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: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -750.731901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.731901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.731901 (E_RNA) where: Base-Base interactions energy: -489.004 where: short stacking energy: -220.859 Base-Backbone interact. energy: 0.284 local terms energy: -262.011874 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -53.394 flat angles P-C4'-P energy: -42.730 tors. eta vs tors. theta energy: -71.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -694.349888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.349888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.349888 (E_RNA) where: Base-Base interactions energy: -456.330 where: short stacking energy: -187.430 Base-Backbone interact. energy: -2.426 local terms energy: -235.593872 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -56.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -665.291888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.291888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.291888 (E_RNA) where: Base-Base interactions energy: -427.625 where: short stacking energy: -204.216 Base-Backbone interact. energy: -1.508 local terms energy: -236.159737 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -63.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -603.947969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.947969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.947969 (E_RNA) where: Base-Base interactions energy: -388.925 where: short stacking energy: -194.465 Base-Backbone interact. energy: -0.557 local terms energy: -214.465344 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -45.448 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: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -418.274146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.274146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.274146 (E_RNA) where: Base-Base interactions energy: -252.942 where: short stacking energy: -138.549 Base-Backbone interact. energy: 1.882 local terms energy: -167.214799 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -28.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -523.613267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.613267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.613267 (E_RNA) where: Base-Base interactions energy: -344.661 where: short stacking energy: -150.826 Base-Backbone interact. energy: -1.460 local terms energy: -177.492335 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -378.743210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.743210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.743210 (E_RNA) where: Base-Base interactions energy: -226.163 where: short stacking energy: -129.523 Base-Backbone interact. energy: -0.818 local terms energy: -151.761992 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -45.957 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -22.926 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: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -213.933837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.933837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.933837 (E_RNA) where: Base-Base interactions energy: -78.300 where: short stacking energy: -63.923 Base-Backbone interact. energy: -0.422 local terms energy: -135.211769 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -1.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -209.055078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.055078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.055078 (E_RNA) where: Base-Base interactions energy: -79.934 where: short stacking energy: -52.050 Base-Backbone interact. energy: 2.306 local terms energy: -131.427066 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: 5.633 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: 415 Temperature: 0.900000 Total energy: -802.106005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.106005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.106005 (E_RNA) where: Base-Base interactions energy: -552.145 where: short stacking energy: -239.598 Base-Backbone interact. energy: -0.866 local terms energy: -249.095451 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -75.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -751.738987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.738987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.738987 (E_RNA) where: Base-Base interactions energy: -507.941 where: short stacking energy: -223.465 Base-Backbone interact. energy: -1.371 local terms energy: -242.427004 where: bonds (distance) C4'-P energy: -50.826 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -40.619 tors. eta vs tors. theta energy: -69.224 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: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -695.744237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.744237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.744237 (E_RNA) where: Base-Base interactions energy: -466.869 where: short stacking energy: -217.270 Base-Backbone interact. energy: -0.383 local terms energy: -228.492008 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -61.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -683.260867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.260867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.260867 (E_RNA) where: Base-Base interactions energy: -462.838 where: short stacking energy: -219.036 Base-Backbone interact. energy: 0.454 local terms energy: -220.877373 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -67.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -642.708106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.708106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.708106 (E_RNA) where: Base-Base interactions energy: -423.398 where: short stacking energy: -209.406 Base-Backbone interact. energy: 1.605 local terms energy: -220.915644 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -57.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -546.072759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.072759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.072759 (E_RNA) where: Base-Base interactions energy: -353.248 where: short stacking energy: -171.027 Base-Backbone interact. energy: -1.237 local terms energy: -191.588167 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -418.690239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.690239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.690239 (E_RNA) where: Base-Base interactions energy: -251.012 where: short stacking energy: -130.700 Base-Backbone interact. energy: -0.009 local terms energy: -167.668980 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -29.053 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: 415 Temperature: 1.250000 Total energy: -377.169489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.169489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.169489 (E_RNA) where: Base-Base interactions energy: -200.672 where: short stacking energy: -112.487 Base-Backbone interact. energy: 0.088 local terms energy: -176.585136 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -18.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -233.579433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.579433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.579433 (E_RNA) where: Base-Base interactions energy: -82.401 where: short stacking energy: -69.716 Base-Backbone interact. energy: -0.577 local terms energy: -150.601636 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -24.753 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: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -207.415119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.415119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.415119 (E_RNA) where: Base-Base interactions energy: -73.455 where: short stacking energy: -72.104 Base-Backbone interact. energy: -0.307 local terms energy: -133.652619 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -1.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -809.939509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.939509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.939509 (E_RNA) where: Base-Base interactions energy: -557.790 where: short stacking energy: -231.921 Base-Backbone interact. energy: -0.771 local terms energy: -251.378453 where: bonds (distance) C4'-P energy: -53.518 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -67.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -752.758043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.758043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.758043 (E_RNA) where: Base-Base interactions energy: -510.558 where: short stacking energy: -220.299 Base-Backbone interact. energy: -0.907 local terms energy: -241.292858 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -68.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -701.242886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.242886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.242886 (E_RNA) where: Base-Base interactions energy: -464.300 where: short stacking energy: -212.515 Base-Backbone interact. energy: -1.003 local terms energy: -235.939198 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -58.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -670.685171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.685171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.685171 (E_RNA) where: Base-Base interactions energy: -441.615 where: short stacking energy: -210.477 Base-Backbone interact. energy: -0.722 local terms energy: -228.348929 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -65.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -592.069580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.069580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.069580 (E_RNA) where: Base-Base interactions energy: -390.354 where: short stacking energy: -187.208 Base-Backbone interact. energy: 0.184 local terms energy: -201.899802 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -47.335 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: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -524.528827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.528827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.528827 (E_RNA) where: Base-Base interactions energy: -333.191 where: short stacking energy: -157.765 Base-Backbone interact. energy: -1.248 local terms energy: -190.089475 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -33.961 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: 416 Temperature: 1.200000 Total energy: -420.697102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.697102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.697102 (E_RNA) where: Base-Base interactions energy: -240.257 where: short stacking energy: -133.349 Base-Backbone interact. energy: -0.258 local terms energy: -180.182367 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -23.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -365.388472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.388472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.388472 (E_RNA) where: Base-Base interactions energy: -196.550 where: short stacking energy: -127.134 Base-Backbone interact. energy: 0.282 local terms energy: -169.120021 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -29.992 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: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -211.013247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.013247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.013247 (E_RNA) where: Base-Base interactions energy: -94.494 where: short stacking energy: -63.653 Base-Backbone interact. energy: -2.339 local terms energy: -114.179764 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -20.729 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: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -212.257366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.257366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.257366 (E_RNA) where: Base-Base interactions energy: -71.336 where: short stacking energy: -63.689 Base-Backbone interact. energy: 1.163 local terms energy: -142.084345 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -21.348 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: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -804.189428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.189428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.189428 (E_RNA) where: Base-Base interactions energy: -564.286 where: short stacking energy: -231.259 Base-Backbone interact. energy: 0.805 local terms energy: -240.708026 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -57.272 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -65.170 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: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -732.553809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.553809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.553809 (E_RNA) where: Base-Base interactions energy: -492.850 where: short stacking energy: -212.631 Base-Backbone interact. energy: -0.451 local terms energy: -239.252722 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -65.167 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: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -712.212236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.212236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.212236 (E_RNA) where: Base-Base interactions energy: -493.534 where: short stacking energy: -206.202 Base-Backbone interact. energy: 0.591 local terms energy: -219.269375 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -56.190 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: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -653.614729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.614729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.614729 (E_RNA) where: Base-Base interactions energy: -454.140 where: short stacking energy: -200.805 Base-Backbone interact. energy: -1.954 local terms energy: -197.520989 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -595.318337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.318337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.318337 (E_RNA) where: Base-Base interactions energy: -396.239 where: short stacking energy: -185.606 Base-Backbone interact. energy: -0.900 local terms energy: -198.179141 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -48.455 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: 417 Temperature: 1.150000 Total energy: -535.192726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.192726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.192726 (E_RNA) where: Base-Base interactions energy: -343.656 where: short stacking energy: -162.214 Base-Backbone interact. energy: -1.250 local terms energy: -190.287130 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -437.101863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.101863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.101863 (E_RNA) where: Base-Base interactions energy: -242.456 where: short stacking energy: -132.567 Base-Backbone interact. energy: -0.417 local terms energy: -194.229714 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -380.693567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.693567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.693567 (E_RNA) where: Base-Base interactions energy: -218.571 where: short stacking energy: -112.984 Base-Backbone interact. energy: -1.432 local terms energy: -160.690703 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -24.102 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: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -216.277786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.277786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.277786 (E_RNA) where: Base-Base interactions energy: -78.438 where: short stacking energy: -59.692 Base-Backbone interact. energy: 0.161 local terms energy: -138.000575 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: 2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -211.221996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.221996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.221996 (E_RNA) where: Base-Base interactions energy: -83.639 where: short stacking energy: -56.772 Base-Backbone interact. energy: -0.411 local terms energy: -127.172274 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: 3.957 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: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -803.261387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.261387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.261387 (E_RNA) where: Base-Base interactions energy: -559.296 where: short stacking energy: -236.998 Base-Backbone interact. energy: -2.534 local terms energy: -241.431022 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -69.562 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: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -743.621915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.621915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.621915 (E_RNA) where: Base-Base interactions energy: -497.483 where: short stacking energy: -231.790 Base-Backbone interact. energy: -0.853 local terms energy: -245.286003 where: bonds (distance) C4'-P energy: -49.138 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -72.608 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: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -733.673086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.673086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.673086 (E_RNA) where: Base-Base interactions energy: -489.251 where: short stacking energy: -227.279 Base-Backbone interact. energy: -0.545 local terms energy: -243.877601 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -53.436 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -62.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -626.767779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.767779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.767779 (E_RNA) where: Base-Base interactions energy: -414.343 where: short stacking energy: -190.515 Base-Backbone interact. energy: -1.525 local terms energy: -210.899673 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -49.433 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: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -564.965891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.965891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.965891 (E_RNA) where: Base-Base interactions energy: -382.274 where: short stacking energy: -177.069 Base-Backbone interact. energy: -0.003 local terms energy: -182.689063 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -571.904500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.904500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.904500 (E_RNA) where: Base-Base interactions energy: -386.746 where: short stacking energy: -177.342 Base-Backbone interact. energy: -2.390 local terms energy: -182.768432 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -40.040 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: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -433.583014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.583014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.583014 (E_RNA) where: Base-Base interactions energy: -253.146 where: short stacking energy: -126.715 Base-Backbone interact. energy: 0.735 local terms energy: -181.172523 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -26.321 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: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -417.378599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.378599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.378599 (E_RNA) where: Base-Base interactions energy: -252.408 where: short stacking energy: -128.271 Base-Backbone interact. energy: -1.762 local terms energy: -163.209228 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -210.781964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.781964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.781964 (E_RNA) where: Base-Base interactions energy: -75.441 where: short stacking energy: -64.645 Base-Backbone interact. energy: 1.170 local terms energy: -136.510537 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -4.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -203.020947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.020947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.020947 (E_RNA) where: Base-Base interactions energy: -57.127 where: short stacking energy: -50.499 Base-Backbone interact. energy: 0.990 local terms energy: -146.883774 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: 0.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -826.315107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.315107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.315107 (E_RNA) where: Base-Base interactions energy: -565.545 where: short stacking energy: -248.391 Base-Backbone interact. energy: 0.047 local terms energy: -260.816851 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -38.294 tors. eta vs tors. theta energy: -68.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -722.416988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.416988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.416988 (E_RNA) where: Base-Base interactions energy: -485.227 where: short stacking energy: -204.780 Base-Backbone interact. energy: -0.533 local terms energy: -236.657050 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -57.833 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: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -723.150876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.150876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.150876 (E_RNA) where: Base-Base interactions energy: -470.848 where: short stacking energy: -208.707 Base-Backbone interact. energy: -0.286 local terms energy: -252.017200 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -68.327 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: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -643.297396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.297396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.297396 (E_RNA) where: Base-Base interactions energy: -425.556 where: short stacking energy: -193.368 Base-Backbone interact. energy: -1.547 local terms energy: -216.193951 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -554.897878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.897878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.897878 (E_RNA) where: Base-Base interactions energy: -370.159 where: short stacking energy: -155.370 Base-Backbone interact. energy: -1.586 local terms energy: -183.153187 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -549.662079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.662079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.662079 (E_RNA) where: Base-Base interactions energy: -374.652 where: short stacking energy: -176.089 Base-Backbone interact. energy: -1.421 local terms energy: -173.589797 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -437.447936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.447936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.447936 (E_RNA) where: Base-Base interactions energy: -248.129 where: short stacking energy: -133.560 Base-Backbone interact. energy: -0.255 local terms energy: -189.064278 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -374.227805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.227805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.227805 (E_RNA) where: Base-Base interactions energy: -204.098 where: short stacking energy: -111.934 Base-Backbone interact. energy: -1.469 local terms energy: -168.660814 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -21.195 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: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -287.795490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.795490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.795490 (E_RNA) where: Base-Base interactions energy: -148.963 where: short stacking energy: -100.325 Base-Backbone interact. energy: -0.005 local terms energy: -138.827098 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -10.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -213.805240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.805240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.805240 (E_RNA) where: Base-Base interactions energy: -70.332 where: short stacking energy: -62.224 Base-Backbone interact. energy: -0.610 local terms energy: -142.862647 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -811.110223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.110223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.110223 (E_RNA) where: Base-Base interactions energy: -560.725 where: short stacking energy: -237.400 Base-Backbone interact. energy: 2.047 local terms energy: -252.431584 where: bonds (distance) C4'-P energy: -48.682 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -71.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -708.676792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.676792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.676792 (E_RNA) where: Base-Base interactions energy: -479.394 where: short stacking energy: -206.679 Base-Backbone interact. energy: -0.279 local terms energy: -229.004165 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -49.250 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -62.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -733.481559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.481559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.481559 (E_RNA) where: Base-Base interactions energy: -477.695 where: short stacking energy: -217.237 Base-Backbone interact. energy: 0.967 local terms energy: -256.753776 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -75.312 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: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -657.329999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.329999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.329999 (E_RNA) where: Base-Base interactions energy: -428.705 where: short stacking energy: -184.524 Base-Backbone interact. energy: -1.139 local terms energy: -227.485535 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -59.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -628.506846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.506846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.506846 (E_RNA) where: Base-Base interactions energy: -432.544 where: short stacking energy: -201.493 Base-Backbone interact. energy: -0.210 local terms energy: -195.752335 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -53.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -576.414176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.414176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.414176 (E_RNA) where: Base-Base interactions energy: -379.998 where: short stacking energy: -170.277 Base-Backbone interact. energy: -1.279 local terms energy: -195.137198 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -425.373139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.373139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.373139 (E_RNA) where: Base-Base interactions energy: -255.135 where: short stacking energy: -128.333 Base-Backbone interact. energy: -1.532 local terms energy: -168.705924 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -17.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -370.463874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.463874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.463874 (E_RNA) where: Base-Base interactions energy: -204.837 where: short stacking energy: -116.621 Base-Backbone interact. energy: -0.788 local terms energy: -164.839609 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -20.083 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: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -262.089846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.089846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.089846 (E_RNA) where: Base-Base interactions energy: -120.794 where: short stacking energy: -80.915 Base-Backbone interact. energy: -0.985 local terms energy: -140.310717 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -195.449435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.449435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.449435 (E_RNA) where: Base-Base interactions energy: -74.983 where: short stacking energy: -62.642 Base-Backbone interact. energy: 0.174 local terms energy: -120.640282 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: 1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -812.203002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.203002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.203002 (E_RNA) where: Base-Base interactions energy: -561.850 where: short stacking energy: -241.333 Base-Backbone interact. energy: -2.238 local terms energy: -248.114055 where: bonds (distance) C4'-P energy: -53.674 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -74.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -746.903082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.903082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.903082 (E_RNA) where: Base-Base interactions energy: -497.793 where: short stacking energy: -218.515 Base-Backbone interact. energy: -1.262 local terms energy: -247.847681 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -74.663 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: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -710.710007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.710007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.710007 (E_RNA) where: Base-Base interactions energy: -476.930 where: short stacking energy: -219.794 Base-Backbone interact. energy: -0.049 local terms energy: -233.731451 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -62.206 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: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -663.343519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.343519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.343519 (E_RNA) where: Base-Base interactions energy: -447.147 where: short stacking energy: -204.882 Base-Backbone interact. energy: 0.709 local terms energy: -216.905926 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -58.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -641.845152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.845152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.845152 (E_RNA) where: Base-Base interactions energy: -419.594 where: short stacking energy: -200.808 Base-Backbone interact. energy: -0.547 local terms energy: -221.704307 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -58.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -538.571795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.571795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.571795 (E_RNA) where: Base-Base interactions energy: -366.192 where: short stacking energy: -151.572 Base-Backbone interact. energy: -0.787 local terms energy: -171.592803 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -27.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -452.390075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.390075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.390075 (E_RNA) where: Base-Base interactions energy: -261.828 where: short stacking energy: -151.211 Base-Backbone interact. energy: -0.489 local terms energy: -190.073126 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -35.835 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: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -382.301639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.301639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.301639 (E_RNA) where: Base-Base interactions energy: -219.266 where: short stacking energy: -128.710 Base-Backbone interact. energy: -0.869 local terms energy: -162.166570 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -25.059 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: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -227.010519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.010519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.010519 (E_RNA) where: Base-Base interactions energy: -104.485 where: short stacking energy: -67.307 Base-Backbone interact. energy: 2.720 local terms energy: -125.245460 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -20.130 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: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -190.715987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.715987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.715987 (E_RNA) where: Base-Base interactions energy: -81.165 where: short stacking energy: -59.244 Base-Backbone interact. energy: -0.753 local terms energy: -108.798061 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -2.621 tors. eta vs tors. theta energy: -1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -802.960590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.960590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.960590 (E_RNA) where: Base-Base interactions energy: -556.452 where: short stacking energy: -240.369 Base-Backbone interact. energy: -2.254 local terms energy: -244.255117 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -69.213 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: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -756.650523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.650523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.650523 (E_RNA) where: Base-Base interactions energy: -512.307 where: short stacking energy: -244.908 Base-Backbone interact. energy: -0.525 local terms energy: -243.818761 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -76.494 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: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -701.793758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.793758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.793758 (E_RNA) where: Base-Base interactions energy: -485.721 where: short stacking energy: -214.894 Base-Backbone interact. energy: 0.339 local terms energy: -216.411682 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -56.159 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: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -677.620237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.620237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.620237 (E_RNA) where: Base-Base interactions energy: -441.069 where: short stacking energy: -210.534 Base-Backbone interact. energy: -1.342 local terms energy: -235.208538 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -61.194 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: 422 Temperature: 1.100000 Total energy: -621.727621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.727621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.727621 (E_RNA) where: Base-Base interactions energy: -398.315 where: short stacking energy: -185.339 Base-Backbone interact. energy: 1.160 local terms energy: -224.572189 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -552.415945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.415945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.415945 (E_RNA) where: Base-Base interactions energy: -362.405 where: short stacking energy: -154.487 Base-Backbone interact. energy: 0.211 local terms energy: -190.222228 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -30.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -431.162020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.162020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.162020 (E_RNA) where: Base-Base interactions energy: -254.101 where: short stacking energy: -138.263 Base-Backbone interact. energy: 1.723 local terms energy: -178.784297 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -27.860 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: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -351.886854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.886854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.886854 (E_RNA) where: Base-Base interactions energy: -196.677 where: short stacking energy: -110.161 Base-Backbone interact. energy: -0.213 local terms energy: -154.996396 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -257.818238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.818238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.818238 (E_RNA) where: Base-Base interactions energy: -113.509 where: short stacking energy: -76.153 Base-Backbone interact. energy: 0.548 local terms energy: -144.857122 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -9.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -196.185746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.185746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.185746 (E_RNA) where: Base-Base interactions energy: -63.528 where: short stacking energy: -45.617 Base-Backbone interact. energy: 0.513 local terms energy: -133.170754 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -22.655 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: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -830.992231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.992231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.992231 (E_RNA) where: Base-Base interactions energy: -580.486 where: short stacking energy: -256.726 Base-Backbone interact. energy: -0.987 local terms energy: -249.519544 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -74.693 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: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -743.094489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.094489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.094489 (E_RNA) where: Base-Base interactions energy: -499.342 where: short stacking energy: -224.145 Base-Backbone interact. energy: -1.724 local terms energy: -242.027942 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -67.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -705.577109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.577109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.577109 (E_RNA) where: Base-Base interactions energy: -474.974 where: short stacking energy: -231.476 Base-Backbone interact. energy: -0.554 local terms energy: -230.049703 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -60.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -627.899913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.899913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.899913 (E_RNA) where: Base-Base interactions energy: -415.425 where: short stacking energy: -193.069 Base-Backbone interact. energy: -0.689 local terms energy: -211.786614 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -637.199774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.199774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.199774 (E_RNA) where: Base-Base interactions energy: -412.762 where: short stacking energy: -193.147 Base-Backbone interact. energy: 0.071 local terms energy: -224.508851 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -48.941 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: 423 Temperature: 1.150000 Total energy: -559.097658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.097658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.097658 (E_RNA) where: Base-Base interactions energy: -367.120 where: short stacking energy: -161.356 Base-Backbone interact. energy: -1.919 local terms energy: -190.058786 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -425.225049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.225049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.225049 (E_RNA) where: Base-Base interactions energy: -248.674 where: short stacking energy: -109.741 Base-Backbone interact. energy: -2.298 local terms energy: -174.252890 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -25.493 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: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -292.942675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.942675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.942675 (E_RNA) where: Base-Base interactions energy: -148.275 where: short stacking energy: -71.883 Base-Backbone interact. energy: -0.705 local terms energy: -143.962639 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: 5.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -316.478671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.478671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.478671 (E_RNA) where: Base-Base interactions energy: -166.856 where: short stacking energy: -105.356 Base-Backbone interact. energy: 1.514 local terms energy: -151.136829 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -21.824 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: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -221.470488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.470488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.470488 (E_RNA) where: Base-Base interactions energy: -86.566 where: short stacking energy: -83.108 Base-Backbone interact. energy: 2.493 local terms energy: -137.398059 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -16.145 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: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -805.852970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.852970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.852970 (E_RNA) where: Base-Base interactions energy: -558.462 where: short stacking energy: -235.951 Base-Backbone interact. energy: 0.359 local terms energy: -247.750464 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -74.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -763.873839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.873839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.873839 (E_RNA) where: Base-Base interactions energy: -504.027 where: short stacking energy: -247.704 Base-Backbone interact. energy: 0.667 local terms energy: -260.513887 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -78.816 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: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -657.797618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.797618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.797618 (E_RNA) where: Base-Base interactions energy: -428.041 where: short stacking energy: -212.553 Base-Backbone interact. energy: 0.698 local terms energy: -230.454579 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -675.025630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.025630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.025630 (E_RNA) where: Base-Base interactions energy: -473.734 where: short stacking energy: -216.995 Base-Backbone interact. energy: -0.226 local terms energy: -201.064738 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -634.533657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.533657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.533657 (E_RNA) where: Base-Base interactions energy: -419.416 where: short stacking energy: -201.461 Base-Backbone interact. energy: -0.393 local terms energy: -214.724048 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -54.827 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: 424 Temperature: 1.150000 Total energy: -566.892015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.892015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.892015 (E_RNA) where: Base-Base interactions energy: -380.311 where: short stacking energy: -176.906 Base-Backbone interact. energy: 2.717 local terms energy: -189.298127 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -44.404 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: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -414.349785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.349785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.349785 (E_RNA) where: Base-Base interactions energy: -260.271 where: short stacking energy: -120.820 Base-Backbone interact. energy: -0.084 local terms energy: -153.995307 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -12.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -277.679448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.679448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.679448 (E_RNA) where: Base-Base interactions energy: -150.541 where: short stacking energy: -86.853 Base-Backbone interact. energy: -0.308 local terms energy: -126.830733 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -8.549 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: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -295.989941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.989941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.989941 (E_RNA) where: Base-Base interactions energy: -158.197 where: short stacking energy: -98.212 Base-Backbone interact. energy: 1.278 local terms energy: -139.070510 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -11.642 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: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -212.568588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.568588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.568588 (E_RNA) where: Base-Base interactions energy: -91.724 where: short stacking energy: -79.164 Base-Backbone interact. energy: -0.069 local terms energy: -120.775664 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: 1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -804.689233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.689233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.689233 (E_RNA) where: Base-Base interactions energy: -552.498 where: short stacking energy: -238.260 Base-Backbone interact. energy: -1.110 local terms energy: -251.081910 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -72.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -754.179106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.179106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.179106 (E_RNA) where: Base-Base interactions energy: -514.840 where: short stacking energy: -237.651 Base-Backbone interact. energy: -0.636 local terms energy: -238.702706 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -74.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -677.461097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.461097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.461097 (E_RNA) where: Base-Base interactions energy: -452.191 where: short stacking energy: -201.005 Base-Backbone interact. energy: -1.436 local terms energy: -223.834855 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -58.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -663.134629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.134629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.134629 (E_RNA) where: Base-Base interactions energy: -442.016 where: short stacking energy: -221.946 Base-Backbone interact. energy: -0.132 local terms energy: -220.986783 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -56.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -631.811413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.811413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.811413 (E_RNA) where: Base-Base interactions energy: -416.150 where: short stacking energy: -192.264 Base-Backbone interact. energy: 0.393 local terms energy: -216.055254 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -54.955 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: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -541.132599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.132599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.132599 (E_RNA) where: Base-Base interactions energy: -350.769 where: short stacking energy: -146.249 Base-Backbone interact. energy: 0.807 local terms energy: -191.170957 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -412.576799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.576799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.576799 (E_RNA) where: Base-Base interactions energy: -244.122 where: short stacking energy: -140.807 Base-Backbone interact. energy: -0.570 local terms energy: -167.884386 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -30.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -309.516170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.516170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.516170 (E_RNA) where: Base-Base interactions energy: -172.252 where: short stacking energy: -91.366 Base-Backbone interact. energy: -0.471 local terms energy: -136.793278 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: 3.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -261.381828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.381828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.381828 (E_RNA) where: Base-Base interactions energy: -127.043 where: short stacking energy: -74.947 Base-Backbone interact. energy: 1.097 local terms energy: -135.435138 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -20.727 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: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -213.138373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.138373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.138373 (E_RNA) where: Base-Base interactions energy: -79.253 where: short stacking energy: -75.703 Base-Backbone interact. energy: 1.206 local terms energy: -135.091551 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -0.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -805.148382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.148382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.148382 (E_RNA) where: Base-Base interactions energy: -565.427 where: short stacking energy: -246.156 Base-Backbone interact. energy: -0.803 local terms energy: -238.917524 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -64.859 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: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -761.576028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.576028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.576028 (E_RNA) where: Base-Base interactions energy: -507.178 where: short stacking energy: -237.388 Base-Backbone interact. energy: -1.355 local terms energy: -253.042814 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -54.045 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -73.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -666.363397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.363397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.363397 (E_RNA) where: Base-Base interactions energy: -443.034 where: short stacking energy: -194.497 Base-Backbone interact. energy: 0.163 local terms energy: -223.492497 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -47.044 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: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -648.520525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.520525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.520525 (E_RNA) where: Base-Base interactions energy: -436.736 where: short stacking energy: -193.108 Base-Backbone interact. energy: -1.211 local terms energy: -210.572751 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -647.410804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.410804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.410804 (E_RNA) where: Base-Base interactions energy: -437.957 where: short stacking energy: -207.073 Base-Backbone interact. energy: -0.887 local terms energy: -208.567363 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -48.785 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: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -492.614652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.614652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.614652 (E_RNA) where: Base-Base interactions energy: -299.827 where: short stacking energy: -130.882 Base-Backbone interact. energy: -0.346 local terms energy: -192.442102 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -25.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -392.469397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.469397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.469397 (E_RNA) where: Base-Base interactions energy: -237.392 where: short stacking energy: -127.984 Base-Backbone interact. energy: 2.059 local terms energy: -157.136503 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -315.323733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.323733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.323733 (E_RNA) where: Base-Base interactions energy: -165.613 where: short stacking energy: -94.696 Base-Backbone interact. energy: -0.130 local terms energy: -149.581262 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -15.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -207.901301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.901301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.901301 (E_RNA) where: Base-Base interactions energy: -78.647 where: short stacking energy: -69.730 Base-Backbone interact. energy: -0.269 local terms energy: -128.985818 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: 1.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -214.326131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.326131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.326131 (E_RNA) where: Base-Base interactions energy: -91.511 where: short stacking energy: -60.934 Base-Backbone interact. energy: -0.847 local terms energy: -121.968009 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: 6.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -813.366891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.366891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.366891 (E_RNA) where: Base-Base interactions energy: -566.190 where: short stacking energy: -246.701 Base-Backbone interact. energy: -1.778 local terms energy: -245.398335 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -71.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -750.663355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.663355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.663355 (E_RNA) where: Base-Base interactions energy: -524.031 where: short stacking energy: -238.876 Base-Backbone interact. energy: -0.539 local terms energy: -226.094304 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -50.528 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -70.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -661.359022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.359022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.359022 (E_RNA) where: Base-Base interactions energy: -435.810 where: short stacking energy: -194.445 Base-Backbone interact. energy: -1.425 local terms energy: -224.123762 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -38.583 tors. eta vs tors. theta energy: -49.990 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: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -661.921621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.921621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.921621 (E_RNA) where: Base-Base interactions energy: -452.321 where: short stacking energy: -224.009 Base-Backbone interact. energy: 0.972 local terms energy: -210.572641 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -60.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -653.112629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.112629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.112629 (E_RNA) where: Base-Base interactions energy: -434.059 where: short stacking energy: -199.387 Base-Backbone interact. energy: -0.541 local terms energy: -218.511915 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -53.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -514.938548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.938548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.938548 (E_RNA) where: Base-Base interactions energy: -309.655 where: short stacking energy: -160.982 Base-Backbone interact. energy: -1.547 local terms energy: -203.737071 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -401.291782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.291782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.291782 (E_RNA) where: Base-Base interactions energy: -242.383 where: short stacking energy: -112.685 Base-Backbone interact. energy: -1.437 local terms energy: -157.471455 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -20.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -339.945613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.945613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.945613 (E_RNA) where: Base-Base interactions energy: -191.639 where: short stacking energy: -116.620 Base-Backbone interact. energy: -0.431 local terms energy: -147.875594 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -19.591 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: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -234.709223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.709223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.709223 (E_RNA) where: Base-Base interactions energy: -92.851 where: short stacking energy: -72.741 Base-Backbone interact. energy: -1.174 local terms energy: -140.684683 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -207.920617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.920617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.920617 (E_RNA) where: Base-Base interactions energy: -85.910 where: short stacking energy: -69.681 Base-Backbone interact. energy: 0.236 local terms energy: -122.246177 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -1.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -810.115757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.115757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.115757 (E_RNA) where: Base-Base interactions energy: -572.866 where: short stacking energy: -245.418 Base-Backbone interact. energy: 1.106 local terms energy: -238.355464 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -69.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -754.582662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.582662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.582662 (E_RNA) where: Base-Base interactions energy: -513.646 where: short stacking energy: -216.287 Base-Backbone interact. energy: -0.271 local terms energy: -240.665714 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -54.444 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -67.956 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: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -667.015643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.015643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.015643 (E_RNA) where: Base-Base interactions energy: -452.853 where: short stacking energy: -219.939 Base-Backbone interact. energy: 2.114 local terms energy: -216.276527 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -53.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -650.678432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.678432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.678432 (E_RNA) where: Base-Base interactions energy: -430.946 where: short stacking energy: -183.181 Base-Backbone interact. energy: -0.783 local terms energy: -218.949255 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -52.251 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: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -667.106510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.106510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.106510 (E_RNA) where: Base-Base interactions energy: -440.195 where: short stacking energy: -187.550 Base-Backbone interact. energy: -0.625 local terms energy: -226.286555 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -520.417465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.417465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.417465 (E_RNA) where: Base-Base interactions energy: -333.046 where: short stacking energy: -152.835 Base-Backbone interact. energy: 0.203 local terms energy: -187.573933 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -437.551518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.551518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.551518 (E_RNA) where: Base-Base interactions energy: -264.149 where: short stacking energy: -134.324 Base-Backbone interact. energy: -0.233 local terms energy: -173.168834 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -32.324 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: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -279.968657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.968657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.968657 (E_RNA) where: Base-Base interactions energy: -143.969 where: short stacking energy: -79.951 Base-Backbone interact. energy: 0.687 local terms energy: -136.686803 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -28.225 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: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -221.570181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.570181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.570181 (E_RNA) where: Base-Base interactions energy: -86.000 where: short stacking energy: -65.639 Base-Backbone interact. energy: -0.486 local terms energy: -135.084383 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -18.698 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: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -212.755048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.755048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.755048 (E_RNA) where: Base-Base interactions energy: -77.376 where: short stacking energy: -66.255 Base-Backbone interact. energy: 0.282 local terms energy: -135.661254 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -21.767 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: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -821.243103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.243103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.243103 (E_RNA) where: Base-Base interactions energy: -571.630 where: short stacking energy: -240.116 Base-Backbone interact. energy: -0.917 local terms energy: -248.697013 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -73.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -742.339267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.339267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.339267 (E_RNA) where: Base-Base interactions energy: -513.165 where: short stacking energy: -220.832 Base-Backbone interact. energy: -1.450 local terms energy: -227.724093 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -61.820 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: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -674.906012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.906012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.906012 (E_RNA) where: Base-Base interactions energy: -462.703 where: short stacking energy: -219.203 Base-Backbone interact. energy: -0.548 local terms energy: -211.655260 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -57.320 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: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -637.143630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.143630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.143630 (E_RNA) where: Base-Base interactions energy: -424.461 where: short stacking energy: -208.301 Base-Backbone interact. energy: -0.350 local terms energy: -212.332756 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -56.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -647.562934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.562934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.562934 (E_RNA) where: Base-Base interactions energy: -444.618 where: short stacking energy: -192.362 Base-Backbone interact. energy: -0.648 local terms energy: -202.296799 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -504.366360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.366360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.366360 (E_RNA) where: Base-Base interactions energy: -314.959 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.156 local terms energy: -189.251558 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -439.007702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.007702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.007702 (E_RNA) where: Base-Base interactions energy: -268.549 where: short stacking energy: -128.794 Base-Backbone interact. energy: 0.537 local terms energy: -170.996179 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -322.515472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.515472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.515472 (E_RNA) where: Base-Base interactions energy: -162.069 where: short stacking energy: -102.712 Base-Backbone interact. energy: -0.725 local terms energy: -159.722026 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -227.608146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.608146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.608146 (E_RNA) where: Base-Base interactions energy: -94.174 where: short stacking energy: -59.632 Base-Backbone interact. energy: -1.554 local terms energy: -131.879422 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: 0.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -197.706037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.706037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.706037 (E_RNA) where: Base-Base interactions energy: -78.684 where: short stacking energy: -60.873 Base-Backbone interact. energy: -0.485 local terms energy: -118.537094 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: 1.647 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: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -811.051623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.051623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.051623 (E_RNA) where: Base-Base interactions energy: -561.583 where: short stacking energy: -245.987 Base-Backbone interact. energy: -1.259 local terms energy: -248.209784 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -77.537 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: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -770.516514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.516514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.516514 (E_RNA) where: Base-Base interactions energy: -525.063 where: short stacking energy: -236.634 Base-Backbone interact. energy: -0.815 local terms energy: -244.638418 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -72.789 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: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -658.263833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.263833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.263833 (E_RNA) where: Base-Base interactions energy: -432.820 where: short stacking energy: -206.420 Base-Backbone interact. energy: 0.740 local terms energy: -226.183897 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -56.577 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: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -627.402300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.402300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.402300 (E_RNA) where: Base-Base interactions energy: -422.680 where: short stacking energy: -202.586 Base-Backbone interact. energy: -0.481 local terms energy: -204.241292 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -51.874 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: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -651.618004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.618004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.618004 (E_RNA) where: Base-Base interactions energy: -438.702 where: short stacking energy: -202.635 Base-Backbone interact. energy: -0.934 local terms energy: -211.981987 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -499.469128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.469128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.469128 (E_RNA) where: Base-Base interactions energy: -299.688 where: short stacking energy: -137.394 Base-Backbone interact. energy: -0.394 local terms energy: -199.387775 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -420.778716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.778716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.778716 (E_RNA) where: Base-Base interactions energy: -247.941 where: short stacking energy: -134.126 Base-Backbone interact. energy: -1.013 local terms energy: -171.823871 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -325.510220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.510220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.510220 (E_RNA) where: Base-Base interactions energy: -179.166 where: short stacking energy: -111.322 Base-Backbone interact. energy: -0.619 local terms energy: -145.724509 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -19.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -218.257082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.257082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.257082 (E_RNA) where: Base-Base interactions energy: -102.363 where: short stacking energy: -58.306 Base-Backbone interact. energy: 0.536 local terms energy: -116.431014 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: 0.346 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: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -196.452777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.452777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.452777 (E_RNA) where: Base-Base interactions energy: -69.769 where: short stacking energy: -57.919 Base-Backbone interact. energy: 2.535 local terms energy: -129.218582 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: 3.216 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: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -795.942801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.942801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.942801 (E_RNA) where: Base-Base interactions energy: -551.027 where: short stacking energy: -226.525 Base-Backbone interact. energy: 0.508 local terms energy: -245.423981 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -55.956 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -69.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -779.027670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.027670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.027670 (E_RNA) where: Base-Base interactions energy: -528.415 where: short stacking energy: -238.892 Base-Backbone interact. energy: -0.836 local terms energy: -249.776241 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -76.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -655.919603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.919603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.919603 (E_RNA) where: Base-Base interactions energy: -438.124 where: short stacking energy: -193.325 Base-Backbone interact. energy: -0.732 local terms energy: -217.063776 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -51.182 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: 431 Temperature: 1.050000 Total energy: -646.014682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.014682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.014682 (E_RNA) where: Base-Base interactions energy: -442.875 where: short stacking energy: -208.233 Base-Backbone interact. energy: 0.722 local terms energy: -203.861805 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -56.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -647.181020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.181020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.181020 (E_RNA) where: Base-Base interactions energy: -440.376 where: short stacking energy: -207.985 Base-Backbone interact. energy: 0.776 local terms energy: -207.580877 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -60.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -501.826656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.826656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.826656 (E_RNA) where: Base-Base interactions energy: -325.031 where: short stacking energy: -158.492 Base-Backbone interact. energy: -1.377 local terms energy: -175.418669 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -35.970 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: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -420.897879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.897879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.897879 (E_RNA) where: Base-Base interactions energy: -245.543 where: short stacking energy: -120.081 Base-Backbone interact. energy: -0.419 local terms energy: -174.935658 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -339.380358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.380358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.380358 (E_RNA) where: Base-Base interactions energy: -160.366 where: short stacking energy: -101.312 Base-Backbone interact. energy: 1.053 local terms energy: -180.067431 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -19.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -215.158325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.158325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.158325 (E_RNA) where: Base-Base interactions energy: -79.536 where: short stacking energy: -57.506 Base-Backbone interact. energy: -1.225 local terms energy: -134.397493 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: 0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -223.244393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.244393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.244393 (E_RNA) where: Base-Base interactions energy: -87.569 where: short stacking energy: -81.335 Base-Backbone interact. energy: -0.724 local terms energy: -134.951605 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -4.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -787.191920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.191920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.191920 (E_RNA) where: Base-Base interactions energy: -558.772 where: short stacking energy: -231.539 Base-Backbone interact. energy: -0.393 local terms energy: -228.026552 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -64.924 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: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -755.118795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.118795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.118795 (E_RNA) where: Base-Base interactions energy: -505.730 where: short stacking energy: -206.933 Base-Backbone interact. energy: 0.067 local terms energy: -249.455867 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -65.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -673.669253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.669253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.669253 (E_RNA) where: Base-Base interactions energy: -435.255 where: short stacking energy: -194.120 Base-Backbone interact. energy: -1.353 local terms energy: -237.060777 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -53.456 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: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -648.561362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.561362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.561362 (E_RNA) where: Base-Base interactions energy: -414.352 where: short stacking energy: -216.925 Base-Backbone interact. energy: -1.944 local terms energy: -232.264845 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -58.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -628.830559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.830559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.830559 (E_RNA) where: Base-Base interactions energy: -418.112 where: short stacking energy: -196.186 Base-Backbone interact. energy: -1.351 local terms energy: -209.366837 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -54.569 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: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -531.134388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.134388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.134388 (E_RNA) where: Base-Base interactions energy: -323.888 where: short stacking energy: -170.896 Base-Backbone interact. energy: 1.519 local terms energy: -208.765457 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -47.023 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: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -415.958026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.958026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.958026 (E_RNA) where: Base-Base interactions energy: -248.628 where: short stacking energy: -123.744 Base-Backbone interact. energy: -2.972 local terms energy: -164.358333 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -351.295075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.295075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.295075 (E_RNA) where: Base-Base interactions energy: -201.065 where: short stacking energy: -97.732 Base-Backbone interact. energy: -0.417 local terms energy: -149.813738 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -7.471 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: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -224.824680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.824680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.824680 (E_RNA) where: Base-Base interactions energy: -93.563 where: short stacking energy: -63.767 Base-Backbone interact. energy: 0.268 local terms energy: -131.529906 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: 3.798 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: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -208.737681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.737681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.737681 (E_RNA) where: Base-Base interactions energy: -93.803 where: short stacking energy: -74.367 Base-Backbone interact. energy: -0.388 local terms energy: -114.546711 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -793.367483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.367483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.367483 (E_RNA) where: Base-Base interactions energy: -541.748 where: short stacking energy: -237.554 Base-Backbone interact. energy: -1.213 local terms energy: -250.406920 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -65.611 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: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -742.961514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.961514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.961514 (E_RNA) where: Base-Base interactions energy: -507.233 where: short stacking energy: -207.344 Base-Backbone interact. energy: 0.402 local terms energy: -236.129869 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -66.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -666.457936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.457936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.457936 (E_RNA) where: Base-Base interactions energy: -447.249 where: short stacking energy: -204.925 Base-Backbone interact. energy: -2.358 local terms energy: -216.850713 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -50.096 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: 433 Temperature: 1.050000 Total energy: -647.657550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.657550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.657550 (E_RNA) where: Base-Base interactions energy: -430.919 where: short stacking energy: -197.460 Base-Backbone interact. energy: 1.019 local terms energy: -217.757272 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -55.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -621.351021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.351021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.351021 (E_RNA) where: Base-Base interactions energy: -398.825 where: short stacking energy: -185.981 Base-Backbone interact. energy: -0.492 local terms energy: -222.034398 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -53.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -507.721108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.721108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.721108 (E_RNA) where: Base-Base interactions energy: -302.305 where: short stacking energy: -149.421 Base-Backbone interact. energy: -1.191 local terms energy: -204.225000 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -433.456182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.456182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.456182 (E_RNA) where: Base-Base interactions energy: -264.067 where: short stacking energy: -140.997 Base-Backbone interact. energy: 0.656 local terms energy: -170.045794 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -32.352 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: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -370.243876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.243876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.243876 (E_RNA) where: Base-Base interactions energy: -198.319 where: short stacking energy: -99.166 Base-Backbone interact. energy: -1.255 local terms energy: -170.669691 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -18.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -235.629299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.629299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.629299 (E_RNA) where: Base-Base interactions energy: -109.939 where: short stacking energy: -81.338 Base-Backbone interact. energy: -0.250 local terms energy: -125.439943 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -20.888 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: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -209.296187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.296187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.296187 (E_RNA) where: Base-Base interactions energy: -80.557 where: short stacking energy: -51.982 Base-Backbone interact. energy: -1.871 local terms energy: -126.868404 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: 6.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -774.049767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.049767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.049767 (E_RNA) where: Base-Base interactions energy: -537.414 where: short stacking energy: -238.874 Base-Backbone interact. energy: -0.102 local terms energy: -236.534048 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -67.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -778.986121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.986121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.986121 (E_RNA) where: Base-Base interactions energy: -521.629 where: short stacking energy: -205.102 Base-Backbone interact. energy: 1.255 local terms energy: -258.612679 where: bonds (distance) C4'-P energy: -51.235 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -68.306 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: 434 Temperature: 1.000000 Total energy: -678.104784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.104784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.104784 (E_RNA) where: Base-Base interactions energy: -444.767 where: short stacking energy: -209.144 Base-Backbone interact. energy: -0.671 local terms energy: -232.666957 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -64.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -646.206823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.206823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.206823 (E_RNA) where: Base-Base interactions energy: -426.757 where: short stacking energy: -197.544 Base-Backbone interact. energy: -0.912 local terms energy: -218.537852 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -52.343 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -54.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -598.834811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.834811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.834811 (E_RNA) where: Base-Base interactions energy: -388.412 where: short stacking energy: -175.198 Base-Backbone interact. energy: -0.521 local terms energy: -209.902205 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -500.516349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.516349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.516349 (E_RNA) where: Base-Base interactions energy: -312.300 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.973 local terms energy: -187.244231 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -35.485 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: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -363.135645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.135645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.135645 (E_RNA) where: Base-Base interactions energy: -205.559 where: short stacking energy: -112.313 Base-Backbone interact. energy: -1.236 local terms energy: -156.340389 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -16.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -415.553761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.553761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.553761 (E_RNA) where: Base-Base interactions energy: -250.394 where: short stacking energy: -117.192 Base-Backbone interact. energy: -1.348 local terms energy: -163.812315 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -277.891952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.891952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.891952 (E_RNA) where: Base-Base interactions energy: -147.105 where: short stacking energy: -89.023 Base-Backbone interact. energy: 0.058 local terms energy: -130.845235 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -7.798 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: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -208.017173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.017173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.017173 (E_RNA) where: Base-Base interactions energy: -70.707 where: short stacking energy: -61.978 Base-Backbone interact. energy: -0.804 local terms energy: -136.506169 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -3.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -773.747827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.747827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.747827 (E_RNA) where: Base-Base interactions energy: -538.031 where: short stacking energy: -229.541 Base-Backbone interact. energy: -0.301 local terms energy: -235.416242 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -66.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -787.233174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.233174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.233174 (E_RNA) where: Base-Base interactions energy: -543.621 where: short stacking energy: -226.389 Base-Backbone interact. energy: 0.276 local terms energy: -243.888814 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -66.483 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: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -675.511630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.511630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.511630 (E_RNA) where: Base-Base interactions energy: -447.973 where: short stacking energy: -212.804 Base-Backbone interact. energy: 1.137 local terms energy: -228.675955 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -57.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -652.604841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.604841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.604841 (E_RNA) where: Base-Base interactions energy: -431.329 where: short stacking energy: -191.144 Base-Backbone interact. energy: -0.681 local terms energy: -220.594815 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -598.968677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.968677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.968677 (E_RNA) where: Base-Base interactions energy: -390.356 where: short stacking energy: -181.390 Base-Backbone interact. energy: -1.537 local terms energy: -207.075751 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -43.155 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: 435 Temperature: 1.150000 Total energy: -487.878868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.878868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.878868 (E_RNA) where: Base-Base interactions energy: -298.529 where: short stacking energy: -151.857 Base-Backbone interact. energy: -0.972 local terms energy: -188.378634 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -340.545878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.545878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.545878 (E_RNA) where: Base-Base interactions energy: -186.015 where: short stacking energy: -97.616 Base-Backbone interact. energy: -1.734 local terms energy: -152.796834 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -12.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -422.131213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.131213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.131213 (E_RNA) where: Base-Base interactions energy: -252.606 where: short stacking energy: -115.470 Base-Backbone interact. energy: -1.306 local terms energy: -168.218648 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -23.509 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: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -267.352247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.352247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.352247 (E_RNA) where: Base-Base interactions energy: -143.389 where: short stacking energy: -81.670 Base-Backbone interact. energy: -0.762 local terms energy: -123.202146 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: 0.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -194.058496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.058496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.058496 (E_RNA) where: Base-Base interactions energy: -75.189 where: short stacking energy: -56.946 Base-Backbone interact. energy: 2.772 local terms energy: -121.641506 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: 5.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -773.890375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.890375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.890375 (E_RNA) where: Base-Base interactions energy: -533.751 where: short stacking energy: -235.614 Base-Backbone interact. energy: -0.878 local terms energy: -239.261381 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -64.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -782.310424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.310424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.310424 (E_RNA) where: Base-Base interactions energy: -532.489 where: short stacking energy: -223.707 Base-Backbone interact. energy: -1.001 local terms energy: -248.820752 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -64.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -680.208104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.208104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.208104 (E_RNA) where: Base-Base interactions energy: -450.536 where: short stacking energy: -200.362 Base-Backbone interact. energy: -0.617 local terms energy: -229.055574 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -56.552 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: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -646.182119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.182119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.182119 (E_RNA) where: Base-Base interactions energy: -418.537 where: short stacking energy: -185.167 Base-Backbone interact. energy: -1.144 local terms energy: -226.501425 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -48.464 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -37.746 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -602.759842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.759842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.759842 (E_RNA) where: Base-Base interactions energy: -388.896 where: short stacking energy: -180.034 Base-Backbone interact. energy: -0.359 local terms energy: -213.504513 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -53.022 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: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -489.826597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.826597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.826597 (E_RNA) where: Base-Base interactions energy: -289.567 where: short stacking energy: -149.408 Base-Backbone interact. energy: 0.290 local terms energy: -200.549765 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -37.838 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: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -364.932810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.932810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.932810 (E_RNA) where: Base-Base interactions energy: -203.150 where: short stacking energy: -112.269 Base-Backbone interact. energy: 0.248 local terms energy: -162.031060 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -17.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -378.203398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.203398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.203398 (E_RNA) where: Base-Base interactions energy: -213.543 where: short stacking energy: -102.291 Base-Backbone interact. energy: -1.209 local terms energy: -163.451189 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -20.484 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: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -288.696439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.696439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.696439 (E_RNA) where: Base-Base interactions energy: -146.069 where: short stacking energy: -87.503 Base-Backbone interact. energy: -0.428 local terms energy: -142.199851 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -9.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -235.173150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.173150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.173150 (E_RNA) where: Base-Base interactions energy: -97.010 where: short stacking energy: -74.287 Base-Backbone interact. energy: -0.028 local terms energy: -138.135271 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: 2.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -777.147849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.147849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.147849 (E_RNA) where: Base-Base interactions energy: -532.950 where: short stacking energy: -222.577 Base-Backbone interact. energy: -0.512 local terms energy: -243.685483 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -69.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -798.761052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.761052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.761052 (E_RNA) where: Base-Base interactions energy: -541.498 where: short stacking energy: -238.032 Base-Backbone interact. energy: -1.087 local terms energy: -256.175728 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -54.124 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -74.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -676.483748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.483748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.483748 (E_RNA) where: Base-Base interactions energy: -439.169 where: short stacking energy: -202.206 Base-Backbone interact. energy: -1.058 local terms energy: -236.256763 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -56.026 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: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -637.459994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.459994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.459994 (E_RNA) where: Base-Base interactions energy: -405.364 where: short stacking energy: -186.540 Base-Backbone interact. energy: -0.140 local terms energy: -231.955777 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -41.400 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -642.037055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.037055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.037055 (E_RNA) where: Base-Base interactions energy: -434.775 where: short stacking energy: -195.494 Base-Backbone interact. energy: -0.442 local terms energy: -206.820141 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -504.625461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.625461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.625461 (E_RNA) where: Base-Base interactions energy: -315.010 where: short stacking energy: -157.868 Base-Backbone interact. energy: 0.290 local terms energy: -189.905568 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -377.505041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.505041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.505041 (E_RNA) where: Base-Base interactions energy: -197.202 where: short stacking energy: -112.917 Base-Backbone interact. energy: -2.520 local terms energy: -177.782501 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -19.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -369.139695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.139695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.139695 (E_RNA) where: Base-Base interactions energy: -203.903 where: short stacking energy: -105.399 Base-Backbone interact. energy: -1.878 local terms energy: -163.358834 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -19.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -292.243910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.243910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.243910 (E_RNA) where: Base-Base interactions energy: -151.702 where: short stacking energy: -85.698 Base-Backbone interact. energy: -0.571 local terms energy: -139.970239 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -4.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -211.044277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.044277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.044277 (E_RNA) where: Base-Base interactions energy: -98.726 where: short stacking energy: -59.822 Base-Backbone interact. energy: -2.161 local terms energy: -110.158104 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -30.963 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: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -801.091357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.091357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.091357 (E_RNA) where: Base-Base interactions energy: -546.782 where: short stacking energy: -250.958 Base-Backbone interact. energy: -0.712 local terms energy: -253.596809 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -51.059 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -72.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -755.834933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.834933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.834933 (E_RNA) where: Base-Base interactions energy: -499.756 where: short stacking energy: -238.830 Base-Backbone interact. energy: -0.930 local terms energy: -255.148558 where: bonds (distance) C4'-P energy: -50.229 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -73.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -663.895681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.895681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.895681 (E_RNA) where: Base-Base interactions energy: -443.529 where: short stacking energy: -197.241 Base-Backbone interact. energy: -1.485 local terms energy: -218.881597 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -646.802509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.802509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.802509 (E_RNA) where: Base-Base interactions energy: -424.978 where: short stacking energy: -207.417 Base-Backbone interact. energy: 0.561 local terms energy: -222.385587 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -53.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -632.868280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.868280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.868280 (E_RNA) where: Base-Base interactions energy: -419.389 where: short stacking energy: -191.883 Base-Backbone interact. energy: -0.472 local terms energy: -213.007541 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -52.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -523.220691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.220691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.220691 (E_RNA) where: Base-Base interactions energy: -329.869 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.950 local terms energy: -192.401250 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -385.890824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.890824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.890824 (E_RNA) where: Base-Base interactions energy: -207.397 where: short stacking energy: -115.228 Base-Backbone interact. energy: -0.784 local terms energy: -177.710013 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -22.998 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: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -367.607866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.607866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.607866 (E_RNA) where: Base-Base interactions energy: -198.402 where: short stacking energy: -108.004 Base-Backbone interact. energy: -0.537 local terms energy: -168.669085 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -24.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -258.345726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.345726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.345726 (E_RNA) where: Base-Base interactions energy: -116.175 where: short stacking energy: -77.554 Base-Backbone interact. energy: -1.453 local terms energy: -140.717430 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -209.472645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.472645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.472645 (E_RNA) where: Base-Base interactions energy: -84.297 where: short stacking energy: -59.471 Base-Backbone interact. energy: -1.072 local terms energy: -124.103492 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: 8.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -799.343586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.343586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.343586 (E_RNA) where: Base-Base interactions energy: -540.072 where: short stacking energy: -231.780 Base-Backbone interact. energy: -0.310 local terms energy: -258.961940 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -74.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -767.845089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.845089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.845089 (E_RNA) where: Base-Base interactions energy: -506.877 where: short stacking energy: -235.560 Base-Backbone interact. energy: -0.636 local terms energy: -260.332356 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -76.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -697.666214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.666214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.666214 (E_RNA) where: Base-Base interactions energy: -452.179 where: short stacking energy: -216.125 Base-Backbone interact. energy: -0.200 local terms energy: -245.286506 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -50.295 flat angles C4'-P-C4' energy: -55.097 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -59.378 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: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -656.222391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.222391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.222391 (E_RNA) where: Base-Base interactions energy: -453.489 where: short stacking energy: -203.301 Base-Backbone interact. energy: -0.438 local terms energy: -202.294843 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -639.886692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.886692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.886692 (E_RNA) where: Base-Base interactions energy: -417.353 where: short stacking energy: -198.109 Base-Backbone interact. energy: -0.850 local terms energy: -221.683662 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -58.451 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: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -521.902685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.902685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.902685 (E_RNA) where: Base-Base interactions energy: -331.708 where: short stacking energy: -183.255 Base-Backbone interact. energy: -0.335 local terms energy: -189.859680 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -52.056 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: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -434.237234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.237234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.237234 (E_RNA) where: Base-Base interactions energy: -270.906 where: short stacking energy: -126.651 Base-Backbone interact. energy: -0.181 local terms energy: -163.149906 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -25.575 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: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -354.449610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.449610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.449610 (E_RNA) where: Base-Base interactions energy: -183.263 where: short stacking energy: -94.711 Base-Backbone interact. energy: 1.351 local terms energy: -172.538336 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -9.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -267.318966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.318966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.318966 (E_RNA) where: Base-Base interactions energy: -130.878 where: short stacking energy: -90.644 Base-Backbone interact. energy: 2.528 local terms energy: -138.968873 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: 1.657 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: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -250.434385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.434385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.434385 (E_RNA) where: Base-Base interactions energy: -121.143 where: short stacking energy: -88.379 Base-Backbone interact. energy: 2.495 local terms energy: -131.786646 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -4.301 tors. eta vs tors. theta energy: -12.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -815.457450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.457450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.457450 (E_RNA) where: Base-Base interactions energy: -563.808 where: short stacking energy: -240.399 Base-Backbone interact. energy: -0.248 local terms energy: -251.401640 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -79.296 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: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -760.849835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.849835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.849835 (E_RNA) where: Base-Base interactions energy: -508.374 where: short stacking energy: -237.319 Base-Backbone interact. energy: -2.292 local terms energy: -250.183882 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -74.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -690.040722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.040722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.040722 (E_RNA) where: Base-Base interactions energy: -453.154 where: short stacking energy: -214.523 Base-Backbone interact. energy: -0.778 local terms energy: -236.108671 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -57.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -665.900539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.900539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.900539 (E_RNA) where: Base-Base interactions energy: -432.304 where: short stacking energy: -198.663 Base-Backbone interact. energy: 1.379 local terms energy: -234.975869 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -59.624 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: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -658.379181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.379181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.379181 (E_RNA) where: Base-Base interactions energy: -439.282 where: short stacking energy: -208.250 Base-Backbone interact. energy: -0.354 local terms energy: -218.742737 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -61.331 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: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -460.931926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.931926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.931926 (E_RNA) where: Base-Base interactions energy: -298.019 where: short stacking energy: -126.930 Base-Backbone interact. energy: 0.463 local terms energy: -163.376447 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -23.666 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: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -442.903658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.903658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.903658 (E_RNA) where: Base-Base interactions energy: -273.710 where: short stacking energy: -124.583 Base-Backbone interact. energy: -0.677 local terms energy: -168.516414 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -20.035 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: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -366.816427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.816427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.816427 (E_RNA) where: Base-Base interactions energy: -205.533 where: short stacking energy: -121.065 Base-Backbone interact. energy: 0.603 local terms energy: -161.886448 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -21.455 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: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -236.131381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.131381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.131381 (E_RNA) where: Base-Base interactions energy: -118.742 where: short stacking energy: -84.592 Base-Backbone interact. energy: -0.930 local terms energy: -116.459870 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -20.849 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: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -261.790587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.790587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.790587 (E_RNA) where: Base-Base interactions energy: -134.855 where: short stacking energy: -77.218 Base-Backbone interact. energy: 6.978 local terms energy: -133.913541 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -816.629412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.629412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.629412 (E_RNA) where: Base-Base interactions energy: -555.107 where: short stacking energy: -236.112 Base-Backbone interact. energy: 0.510 local terms energy: -262.031534 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -54.068 flat angles P-C4'-P energy: -39.966 tors. eta vs tors. theta energy: -76.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -756.101920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.101920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.101920 (E_RNA) where: Base-Base interactions energy: -502.156 where: short stacking energy: -233.302 Base-Backbone interact. energy: -0.962 local terms energy: -252.984368 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -76.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -667.912546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.912546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.912546 (E_RNA) where: Base-Base interactions energy: -449.203 where: short stacking energy: -214.004 Base-Backbone interact. energy: -0.345 local terms energy: -218.363940 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -59.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -656.095733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.095733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.095733 (E_RNA) where: Base-Base interactions energy: -435.689 where: short stacking energy: -195.143 Base-Backbone interact. energy: -0.685 local terms energy: -219.721501 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -598.221110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.221110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.221110 (E_RNA) where: Base-Base interactions energy: -382.888 where: short stacking energy: -180.130 Base-Backbone interact. energy: 2.084 local terms energy: -217.417958 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -49.381 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: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -419.432261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.432261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.432261 (E_RNA) where: Base-Base interactions energy: -255.760 where: short stacking energy: -121.072 Base-Backbone interact. energy: -0.318 local terms energy: -163.353885 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -20.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -458.286165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.286165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.286165 (E_RNA) where: Base-Base interactions energy: -272.455 where: short stacking energy: -135.829 Base-Backbone interact. energy: -1.047 local terms energy: -184.784652 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -32.502 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: 441 Temperature: 1.250000 Total energy: -402.510290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.510290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.510290 (E_RNA) where: Base-Base interactions energy: -233.199 where: short stacking energy: -126.256 Base-Backbone interact. energy: 0.846 local terms energy: -170.157156 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -16.742 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: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -212.682011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.682011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.682011 (E_RNA) where: Base-Base interactions energy: -89.898 where: short stacking energy: -64.531 Base-Backbone interact. energy: -0.759 local terms energy: -122.024492 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: 2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -271.984786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.984786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.984786 (E_RNA) where: Base-Base interactions energy: -152.951 where: short stacking energy: -73.135 Base-Backbone interact. energy: 0.222 local terms energy: -119.256172 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: 1.719 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: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -785.894815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.894815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.894815 (E_RNA) where: Base-Base interactions energy: -517.804 where: short stacking energy: -241.535 Base-Backbone interact. energy: 0.077 local terms energy: -268.168338 where: bonds (distance) C4'-P energy: -49.890 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -77.748 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: 442 Temperature: 0.950000 Total energy: -784.835583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.835583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.835583 (E_RNA) where: Base-Base interactions energy: -542.601 where: short stacking energy: -242.236 Base-Backbone interact. energy: -1.277 local terms energy: -240.957154 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -74.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -699.725628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.725628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.725628 (E_RNA) where: Base-Base interactions energy: -475.351 where: short stacking energy: -216.969 Base-Backbone interact. energy: -0.272 local terms energy: -224.103093 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -61.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -668.983182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.983182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.983182 (E_RNA) where: Base-Base interactions energy: -448.326 where: short stacking energy: -215.573 Base-Backbone interact. energy: -0.184 local terms energy: -220.472999 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -58.324 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: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -633.359830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.359830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.359830 (E_RNA) where: Base-Base interactions energy: -415.828 where: short stacking energy: -203.304 Base-Backbone interact. energy: 0.870 local terms energy: -218.401522 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -54.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -435.019770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.019770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.019770 (E_RNA) where: Base-Base interactions energy: -267.721 where: short stacking energy: -120.333 Base-Backbone interact. energy: 4.337 local terms energy: -171.636191 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -391.124335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.124335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.124335 (E_RNA) where: Base-Base interactions energy: -228.016 where: short stacking energy: -124.867 Base-Backbone interact. energy: -1.018 local terms energy: -162.090175 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -25.166 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: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -467.485690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.485690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.485690 (E_RNA) where: Base-Base interactions energy: -288.085 where: short stacking energy: -148.046 Base-Backbone interact. energy: 0.006 local terms energy: -179.406060 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -37.447 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: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -302.517034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.517034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.517034 (E_RNA) where: Base-Base interactions energy: -150.825 where: short stacking energy: -91.954 Base-Backbone interact. energy: -0.632 local terms energy: -151.060090 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -12.154 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: 442 Temperature: 1.350000 Total energy: -200.142980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.142980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.142980 (E_RNA) where: Base-Base interactions energy: -64.458 where: short stacking energy: -58.858 Base-Backbone interact. energy: -1.383 local terms energy: -134.302446 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -1.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -786.062105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.062105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.062105 (E_RNA) where: Base-Base interactions energy: -521.463 where: short stacking energy: -244.676 Base-Backbone interact. energy: -0.798 local terms energy: -263.801887 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -53.369 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -78.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -809.078426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.078426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.078426 (E_RNA) where: Base-Base interactions energy: -562.628 where: short stacking energy: -233.514 Base-Backbone interact. energy: -0.138 local terms energy: -246.312177 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -67.686 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: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -710.564138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.564138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.564138 (E_RNA) where: Base-Base interactions energy: -479.619 where: short stacking energy: -224.425 Base-Backbone interact. energy: -1.404 local terms energy: -229.541636 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -67.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -652.588731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.588731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.588731 (E_RNA) where: Base-Base interactions energy: -442.768 where: short stacking energy: -202.009 Base-Backbone interact. energy: 1.481 local terms energy: -211.301898 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -49.964 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: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -622.847234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.847234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.847234 (E_RNA) where: Base-Base interactions energy: -398.244 where: short stacking energy: -195.800 Base-Backbone interact. energy: -1.607 local terms energy: -222.995825 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -53.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -520.915978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.915978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.915978 (E_RNA) where: Base-Base interactions energy: -338.122 where: short stacking energy: -147.625 Base-Backbone interact. energy: 2.024 local terms energy: -184.818333 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -31.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -380.933470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.933470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.933470 (E_RNA) where: Base-Base interactions energy: -217.505 where: short stacking energy: -129.567 Base-Backbone interact. energy: -1.227 local terms energy: -162.201931 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -8.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -449.621630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.621630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.621630 (E_RNA) where: Base-Base interactions energy: -261.651 where: short stacking energy: -116.071 Base-Backbone interact. energy: -1.107 local terms energy: -186.863863 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -281.830428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.830428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.830428 (E_RNA) where: Base-Base interactions energy: -127.455 where: short stacking energy: -73.337 Base-Backbone interact. energy: -2.030 local terms energy: -152.345277 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -19.135 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: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -199.180705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.180705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.180705 (E_RNA) where: Base-Base interactions energy: -82.391 where: short stacking energy: -49.734 Base-Backbone interact. energy: -0.710 local terms energy: -116.079742 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: 12.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -807.784513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.784513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.784513 (E_RNA) where: Base-Base interactions energy: -549.334 where: short stacking energy: -223.039 Base-Backbone interact. energy: -0.377 local terms energy: -258.074026 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -74.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -758.744333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.744333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.744333 (E_RNA) where: Base-Base interactions energy: -505.854 where: short stacking energy: -234.915 Base-Backbone interact. energy: 0.187 local terms energy: -253.077302 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -76.654 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: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -741.078124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.078124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.078124 (E_RNA) where: Base-Base interactions energy: -496.443 where: short stacking energy: -231.191 Base-Backbone interact. energy: -0.545 local terms energy: -244.090152 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -63.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -655.916370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.916370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.916370 (E_RNA) where: Base-Base interactions energy: -427.506 where: short stacking energy: -194.962 Base-Backbone interact. energy: -0.518 local terms energy: -227.892515 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -59.243 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: 444 Temperature: 1.100000 Total energy: -627.441273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.441273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.441273 (E_RNA) where: Base-Base interactions energy: -417.670 where: short stacking energy: -183.508 Base-Backbone interact. energy: 0.799 local terms energy: -210.569682 where: bonds (distance) C4'-P energy: -53.281 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -488.297609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.297609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.297609 (E_RNA) where: Base-Base interactions energy: -316.887 where: short stacking energy: -119.028 Base-Backbone interact. energy: -1.005 local terms energy: -170.405494 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -23.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -470.959892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.959892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.959892 (E_RNA) where: Base-Base interactions energy: -286.705 where: short stacking energy: -136.185 Base-Backbone interact. energy: -0.353 local terms energy: -183.901759 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -32.559 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: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -381.885870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.885870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.885870 (E_RNA) where: Base-Base interactions energy: -222.409 where: short stacking energy: -119.112 Base-Backbone interact. energy: -1.099 local terms energy: -158.377810 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -13.823 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: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -306.865738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.865738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.865738 (E_RNA) where: Base-Base interactions energy: -165.506 where: short stacking energy: -76.530 Base-Backbone interact. energy: -0.079 local terms energy: -141.281324 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -16.881 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: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -198.080765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.080765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.080765 (E_RNA) where: Base-Base interactions energy: -88.488 where: short stacking energy: -74.807 Base-Backbone interact. energy: -0.757 local terms energy: -108.836060 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: 5.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -825.107951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.107951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.107951 (E_RNA) where: Base-Base interactions energy: -568.175 where: short stacking energy: -248.451 Base-Backbone interact. energy: -1.213 local terms energy: -255.719858 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -50.257 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -77.694 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: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -756.846143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.846143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.846143 (E_RNA) where: Base-Base interactions energy: -497.121 where: short stacking energy: -219.140 Base-Backbone interact. energy: -0.184 local terms energy: -259.541648 where: bonds (distance) C4'-P energy: -52.063 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -77.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -724.492851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.492851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.492851 (E_RNA) where: Base-Base interactions energy: -485.789 where: short stacking energy: -212.693 Base-Backbone interact. energy: -2.785 local terms energy: -235.918964 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -55.995 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -59.992 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: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -646.592141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.592141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.592141 (E_RNA) where: Base-Base interactions energy: -434.454 where: short stacking energy: -198.683 Base-Backbone interact. energy: -0.773 local terms energy: -211.364651 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -55.345 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: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -648.820789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.820789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.820789 (E_RNA) where: Base-Base interactions energy: -429.787 where: short stacking energy: -212.703 Base-Backbone interact. energy: -0.797 local terms energy: -218.237378 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -62.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -503.226966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.226966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.226966 (E_RNA) where: Base-Base interactions energy: -305.834 where: short stacking energy: -155.379 Base-Backbone interact. energy: -1.012 local terms energy: -196.381070 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -510.238545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.238545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.238545 (E_RNA) where: Base-Base interactions energy: -336.366 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.768 local terms energy: -173.104869 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -390.391228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.391228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.391228 (E_RNA) where: Base-Base interactions energy: -224.444 where: short stacking energy: -124.458 Base-Backbone interact. energy: -0.271 local terms energy: -165.676931 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -306.273999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.273999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.273999 (E_RNA) where: Base-Base interactions energy: -173.755 where: short stacking energy: -96.116 Base-Backbone interact. energy: -0.778 local terms energy: -131.740121 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: 0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -218.611233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.611233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.611233 (E_RNA) where: Base-Base interactions energy: -89.289 where: short stacking energy: -74.662 Base-Backbone interact. energy: -1.297 local terms energy: -128.025034 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -0.401 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: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -815.836693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.836693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.836693 (E_RNA) where: Base-Base interactions energy: -562.950 where: short stacking energy: -234.128 Base-Backbone interact. energy: -1.428 local terms energy: -251.458687 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -71.555 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: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -757.251752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.251752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.251752 (E_RNA) where: Base-Base interactions energy: -519.711 where: short stacking energy: -230.965 Base-Backbone interact. energy: 0.222 local terms energy: -237.762649 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -71.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -670.776505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.776505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.776505 (E_RNA) where: Base-Base interactions energy: -450.844 where: short stacking energy: -208.225 Base-Backbone interact. energy: 1.136 local terms energy: -221.067916 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -60.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -676.295567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.295567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.295567 (E_RNA) where: Base-Base interactions energy: -470.192 where: short stacking energy: -212.261 Base-Backbone interact. energy: -1.216 local terms energy: -204.887908 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -57.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -643.414134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.414134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.414134 (E_RNA) where: Base-Base interactions energy: -444.493 where: short stacking energy: -200.954 Base-Backbone interact. energy: 0.618 local terms energy: -199.538625 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -54.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -494.806120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.806120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.806120 (E_RNA) where: Base-Base interactions energy: -305.832 where: short stacking energy: -146.347 Base-Backbone interact. energy: 0.471 local terms energy: -189.444811 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -519.947620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.947620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.947620 (E_RNA) where: Base-Base interactions energy: -352.815 where: short stacking energy: -156.677 Base-Backbone interact. energy: -1.530 local terms energy: -165.602143 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -29.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -363.174204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.174204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.174204 (E_RNA) where: Base-Base interactions energy: -226.667 where: short stacking energy: -115.054 Base-Backbone interact. energy: 0.027 local terms energy: -136.534425 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -25.465 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: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -278.273254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.273254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.273254 (E_RNA) where: Base-Base interactions energy: -152.628 where: short stacking energy: -69.813 Base-Backbone interact. energy: 3.645 local terms energy: -129.290483 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: 2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -200.946555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.946555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.946555 (E_RNA) where: Base-Base interactions energy: -66.805 where: short stacking energy: -50.667 Base-Backbone interact. energy: -1.238 local terms energy: -132.903739 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: 3.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -819.994926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.994926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.994926 (E_RNA) where: Base-Base interactions energy: -573.730 where: short stacking energy: -243.987 Base-Backbone interact. energy: -0.819 local terms energy: -245.446277 where: bonds (distance) C4'-P energy: -48.955 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -72.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -751.336285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.336285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.336285 (E_RNA) where: Base-Base interactions energy: -504.923 where: short stacking energy: -236.151 Base-Backbone interact. energy: -0.602 local terms energy: -245.810762 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -75.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -675.153296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.153296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.153296 (E_RNA) where: Base-Base interactions energy: -429.344 where: short stacking energy: -199.095 Base-Backbone interact. energy: -3.738 local terms energy: -242.070551 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -61.343 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: 447 Temperature: 1.050000 Total energy: -692.428244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.428244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.428244 (E_RNA) where: Base-Base interactions energy: -479.048 where: short stacking energy: -221.591 Base-Backbone interact. energy: -0.367 local terms energy: -213.012696 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -62.054 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: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -640.188926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.188926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.188926 (E_RNA) where: Base-Base interactions energy: -423.555 where: short stacking energy: -193.917 Base-Backbone interact. energy: -1.647 local terms energy: -214.987147 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -52.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -532.594577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.594577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.594577 (E_RNA) where: Base-Base interactions energy: -342.885 where: short stacking energy: -171.528 Base-Backbone interact. energy: 0.095 local terms energy: -189.804101 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -468.593513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.593513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.593513 (E_RNA) where: Base-Base interactions energy: -281.363 where: short stacking energy: -135.205 Base-Backbone interact. energy: -1.270 local terms energy: -185.959921 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -36.532 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: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -380.131367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.131367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.131367 (E_RNA) where: Base-Base interactions energy: -225.995 where: short stacking energy: -122.417 Base-Backbone interact. energy: 2.391 local terms energy: -156.528065 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -299.926676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.926676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.926676 (E_RNA) where: Base-Base interactions energy: -153.920 where: short stacking energy: -82.637 Base-Backbone interact. energy: -1.106 local terms energy: -144.900694 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -7.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -229.863083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.863083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.863083 (E_RNA) where: Base-Base interactions energy: -109.419 where: short stacking energy: -79.343 Base-Backbone interact. energy: 0.347 local terms energy: -120.791365 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -826.588324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.588324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.588324 (E_RNA) where: Base-Base interactions energy: -574.054 where: short stacking energy: -248.870 Base-Backbone interact. energy: -0.254 local terms energy: -252.279835 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -55.632 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -76.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -744.736218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.736218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.736218 (E_RNA) where: Base-Base interactions energy: -492.587 where: short stacking energy: -230.515 Base-Backbone interact. energy: -0.839 local terms energy: -251.310451 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -64.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -688.732581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.732581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.732581 (E_RNA) where: Base-Base interactions energy: -457.570 where: short stacking energy: -222.920 Base-Backbone interact. energy: 0.378 local terms energy: -231.540400 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -52.780 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -57.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -687.074943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.074943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.074943 (E_RNA) where: Base-Base interactions energy: -449.793 where: short stacking energy: -206.478 Base-Backbone interact. energy: -1.133 local terms energy: -236.148398 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -62.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -633.052634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.052634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.052634 (E_RNA) where: Base-Base interactions energy: -409.967 where: short stacking energy: -185.168 Base-Backbone interact. energy: -1.427 local terms energy: -221.658461 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -52.203 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: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -517.937995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.937995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.937995 (E_RNA) where: Base-Base interactions energy: -313.457 where: short stacking energy: -164.557 Base-Backbone interact. energy: -0.821 local terms energy: -203.659554 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -490.172515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.172515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.172515 (E_RNA) where: Base-Base interactions energy: -319.636 where: short stacking energy: -152.311 Base-Backbone interact. energy: 1.364 local terms energy: -171.900337 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -37.410 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: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -381.260099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.260099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.260099 (E_RNA) where: Base-Base interactions energy: -205.736 where: short stacking energy: -121.921 Base-Backbone interact. energy: -0.474 local terms energy: -175.050319 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -22.571 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: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -315.039611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.039611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.039611 (E_RNA) where: Base-Base interactions energy: -156.054 where: short stacking energy: -97.090 Base-Backbone interact. energy: -0.387 local terms energy: -158.598742 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -29.513 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: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -203.366907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.366907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.366907 (E_RNA) where: Base-Base interactions energy: -88.286 where: short stacking energy: -54.121 Base-Backbone interact. energy: -1.583 local terms energy: -113.497807 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: 7.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -817.531731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.531731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.531731 (E_RNA) where: Base-Base interactions energy: -554.777 where: short stacking energy: -250.088 Base-Backbone interact. energy: 0.182 local terms energy: -262.936573 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -53.771 flat angles P-C4'-P energy: -38.705 tors. eta vs tors. theta energy: -77.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -738.598066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.598066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.598066 (E_RNA) where: Base-Base interactions energy: -491.693 where: short stacking energy: -216.203 Base-Backbone interact. energy: -0.797 local terms energy: -246.108620 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -55.899 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -62.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -657.988359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.988359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.988359 (E_RNA) where: Base-Base interactions energy: -430.881 where: short stacking energy: -201.713 Base-Backbone interact. energy: -0.940 local terms energy: -226.167052 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -45.697 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -55.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -700.455156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.455156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.455156 (E_RNA) where: Base-Base interactions energy: -473.741 where: short stacking energy: -213.034 Base-Backbone interact. energy: -0.331 local terms energy: -226.383335 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -57.005 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: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -623.820058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.820058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.820058 (E_RNA) where: Base-Base interactions energy: -434.424 where: short stacking energy: -191.924 Base-Backbone interact. energy: -1.657 local terms energy: -187.738466 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -43.731 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: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -523.042449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.042449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.042449 (E_RNA) where: Base-Base interactions energy: -340.329 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.542 local terms energy: -182.171501 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -34.339 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: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -518.049382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.049382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.049382 (E_RNA) where: Base-Base interactions energy: -334.601 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.843 local terms energy: -182.605532 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -373.766517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.766517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.766517 (E_RNA) where: Base-Base interactions energy: -198.053 where: short stacking energy: -105.896 Base-Backbone interact. energy: 0.778 local terms energy: -176.491656 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -360.789008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.789008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.789008 (E_RNA) where: Base-Base interactions energy: -202.167 where: short stacking energy: -92.830 Base-Backbone interact. energy: -0.492 local terms energy: -158.130322 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -17.949 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: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -193.433613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.433613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.433613 (E_RNA) where: Base-Base interactions energy: -62.834 where: short stacking energy: -58.914 Base-Backbone interact. energy: 0.339 local terms energy: -130.939249 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: 3.541 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: 450 Temperature: 0.900000 Total energy: -818.437435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.437435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.437435 (E_RNA) where: Base-Base interactions energy: -566.483 where: short stacking energy: -236.686 Base-Backbone interact. energy: -1.038 local terms energy: -250.916481 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -74.026 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: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -742.664731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.664731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.664731 (E_RNA) where: Base-Base interactions energy: -511.448 where: short stacking energy: -216.124 Base-Backbone interact. energy: -0.369 local terms energy: -230.847820 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -65.912 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: 450 Temperature: 1.000000 Total energy: -707.680003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.680003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.680003 (E_RNA) where: Base-Base interactions energy: -475.005 where: short stacking energy: -213.223 Base-Backbone interact. energy: -0.750 local terms energy: -231.924339 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -65.964 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: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -658.308620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.308620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.308620 (E_RNA) where: Base-Base interactions energy: -437.569 where: short stacking energy: -202.069 Base-Backbone interact. energy: -1.358 local terms energy: -219.381640 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -634.116360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.116360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.116360 (E_RNA) where: Base-Base interactions energy: -422.612 where: short stacking energy: -196.721 Base-Backbone interact. energy: 0.748 local terms energy: -212.252293 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -53.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -502.959104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.959104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.959104 (E_RNA) where: Base-Base interactions energy: -320.076 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.374 local terms energy: -182.509336 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -525.537782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.537782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.537782 (E_RNA) where: Base-Base interactions energy: -351.541 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.389 local terms energy: -173.607240 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -378.745098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.745098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.745098 (E_RNA) where: Base-Base interactions energy: -216.469 where: short stacking energy: -116.157 Base-Backbone interact. energy: -0.074 local terms energy: -162.202064 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -23.441 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: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -317.851634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.851634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.851634 (E_RNA) where: Base-Base interactions energy: -172.747 where: short stacking energy: -94.724 Base-Backbone interact. energy: -1.409 local terms energy: -143.694909 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -8.428 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: 450 Temperature: 1.350000 Total energy: -220.150669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.150669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.150669 (E_RNA) where: Base-Base interactions energy: -80.071 where: short stacking energy: -70.370 Base-Backbone interact. energy: 0.351 local terms energy: -140.430941 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -2.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -813.405774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.405774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.405774 (E_RNA) where: Base-Base interactions energy: -550.941 where: short stacking energy: -233.896 Base-Backbone interact. energy: -0.741 local terms energy: -261.723405 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -52.027 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -76.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -710.862686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.862686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.862686 (E_RNA) where: Base-Base interactions energy: -469.804 where: short stacking energy: -223.950 Base-Backbone interact. energy: -1.619 local terms energy: -239.439732 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -62.708 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: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -712.212270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.212270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.212270 (E_RNA) where: Base-Base interactions energy: -473.968 where: short stacking energy: -201.665 Base-Backbone interact. energy: -1.116 local terms energy: -237.128457 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -53.878 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -66.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -668.160328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.160328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.160328 (E_RNA) where: Base-Base interactions energy: -447.107 where: short stacking energy: -217.779 Base-Backbone interact. energy: -1.564 local terms energy: -219.489802 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -60.201 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: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -609.997278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.997278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.997278 (E_RNA) where: Base-Base interactions energy: -404.304 where: short stacking energy: -190.820 Base-Backbone interact. energy: -0.689 local terms energy: -205.004435 where: bonds (distance) C4'-P energy: -52.906 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -40.563 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: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -534.176505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.176505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.176505 (E_RNA) where: Base-Base interactions energy: -343.780 where: short stacking energy: -162.569 Base-Backbone interact. energy: -1.221 local terms energy: -189.175137 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -492.386651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.386651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.386651 (E_RNA) where: Base-Base interactions energy: -322.566 where: short stacking energy: -126.424 Base-Backbone interact. energy: -0.537 local terms energy: -169.283077 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -20.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -383.338802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.338802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.338802 (E_RNA) where: Base-Base interactions energy: -228.522 where: short stacking energy: -111.908 Base-Backbone interact. energy: -0.078 local terms energy: -154.738999 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -29.595 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: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -306.296108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.296108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.296108 (E_RNA) where: Base-Base interactions energy: -145.922 where: short stacking energy: -91.442 Base-Backbone interact. energy: -0.739 local terms energy: -159.635194 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -17.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -200.910299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.910299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.910299 (E_RNA) where: Base-Base interactions energy: -84.559 where: short stacking energy: -78.532 Base-Backbone interact. energy: -1.356 local terms energy: -114.995634 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: 1.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -836.257701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.257701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.257701 (E_RNA) where: Base-Base interactions energy: -577.533 where: short stacking energy: -246.782 Base-Backbone interact. energy: -1.197 local terms energy: -257.527426 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -74.104 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: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -686.698737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.698737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.698737 (E_RNA) where: Base-Base interactions energy: -460.760 where: short stacking energy: -188.305 Base-Backbone interact. energy: -0.843 local terms energy: -225.095719 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -57.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -715.382072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.382072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.382072 (E_RNA) where: Base-Base interactions energy: -474.675 where: short stacking energy: -195.706 Base-Backbone interact. energy: -0.369 local terms energy: -240.338452 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -59.630 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: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -648.343375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.343375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.343375 (E_RNA) where: Base-Base interactions energy: -433.278 where: short stacking energy: -176.662 Base-Backbone interact. energy: -0.376 local terms energy: -214.689237 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -51.644 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: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -610.708661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.708661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.708661 (E_RNA) where: Base-Base interactions energy: -423.112 where: short stacking energy: -190.432 Base-Backbone interact. energy: -1.080 local terms energy: -186.517354 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -518.162857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.162857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.162857 (E_RNA) where: Base-Base interactions energy: -332.508 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.785 local terms energy: -184.869616 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -515.142361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.142361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.142361 (E_RNA) where: Base-Base interactions energy: -319.131 where: short stacking energy: -150.981 Base-Backbone interact. energy: 2.126 local terms energy: -198.137307 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -391.727214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.727214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.727214 (E_RNA) where: Base-Base interactions energy: -232.573 where: short stacking energy: -139.611 Base-Backbone interact. energy: 3.745 local terms energy: -162.899453 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -286.263681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.263681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.263681 (E_RNA) where: Base-Base interactions energy: -156.881 where: short stacking energy: -104.429 Base-Backbone interact. energy: -0.116 local terms energy: -129.266505 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -19.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -189.447857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.447857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.447857 (E_RNA) where: Base-Base interactions energy: -57.389 where: short stacking energy: -53.013 Base-Backbone interact. energy: 0.527 local terms energy: -132.586217 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: 3.459 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: 453 Temperature: 0.900000 Total energy: -811.296363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.296363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.296363 (E_RNA) where: Base-Base interactions energy: -550.642 where: short stacking energy: -243.111 Base-Backbone interact. energy: -0.141 local terms energy: -260.513091 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -75.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -707.425135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.425135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.425135 (E_RNA) where: Base-Base interactions energy: -479.194 where: short stacking energy: -204.739 Base-Backbone interact. energy: -0.460 local terms energy: -227.770302 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -57.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -730.669933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.669933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.669933 (E_RNA) where: Base-Base interactions energy: -488.518 where: short stacking energy: -212.129 Base-Backbone interact. energy: -1.181 local terms energy: -240.970416 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -70.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -655.117925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.117925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.117925 (E_RNA) where: Base-Base interactions energy: -448.116 where: short stacking energy: -201.937 Base-Backbone interact. energy: -0.648 local terms energy: -206.354223 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -55.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -611.030016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.030016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.030016 (E_RNA) where: Base-Base interactions energy: -408.335 where: short stacking energy: -197.779 Base-Backbone interact. energy: 0.460 local terms energy: -203.154247 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -57.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -491.156872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.156872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.156872 (E_RNA) where: Base-Base interactions energy: -308.401 where: short stacking energy: -139.262 Base-Backbone interact. energy: -1.411 local terms energy: -181.344947 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -31.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -487.348556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.348556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.348556 (E_RNA) where: Base-Base interactions energy: -317.170 where: short stacking energy: -129.637 Base-Backbone interact. energy: -1.499 local terms energy: -168.678773 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -29.199 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: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -393.057784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.057784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.057784 (E_RNA) where: Base-Base interactions energy: -225.188 where: short stacking energy: -127.998 Base-Backbone interact. energy: -0.635 local terms energy: -167.234562 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -35.640 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: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -320.953319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.953319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.953319 (E_RNA) where: Base-Base interactions energy: -192.535 where: short stacking energy: -113.645 Base-Backbone interact. energy: 1.770 local terms energy: -130.188589 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -9.980 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: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -194.054010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.054010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.054010 (E_RNA) where: Base-Base interactions energy: -83.801 where: short stacking energy: -80.984 Base-Backbone interact. energy: -1.003 local terms energy: -109.250404 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -3.709 tors. eta vs tors. theta energy: -3.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -824.587414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.587414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.587414 (E_RNA) where: Base-Base interactions energy: -563.250 where: short stacking energy: -245.563 Base-Backbone interact. energy: -1.323 local terms energy: -260.014605 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -54.767 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -73.416 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: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -724.630751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.630751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.630751 (E_RNA) where: Base-Base interactions energy: -477.769 where: short stacking energy: -232.709 Base-Backbone interact. energy: -0.684 local terms energy: -246.178228 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -66.875 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: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -725.992392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.992392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.992392 (E_RNA) where: Base-Base interactions energy: -498.096 where: short stacking energy: -205.979 Base-Backbone interact. energy: 1.681 local terms energy: -229.577815 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -65.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -639.568594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.568594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.568594 (E_RNA) where: Base-Base interactions energy: -430.102 where: short stacking energy: -205.019 Base-Backbone interact. energy: -1.080 local terms energy: -208.385801 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -54.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -627.556682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.556682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.556682 (E_RNA) where: Base-Base interactions energy: -400.282 where: short stacking energy: -183.290 Base-Backbone interact. energy: -0.380 local terms energy: -226.895658 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -481.785445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.785445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.785445 (E_RNA) where: Base-Base interactions energy: -294.665 where: short stacking energy: -146.241 Base-Backbone interact. energy: -0.330 local terms energy: -186.790222 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -35.525 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: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -525.202298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.202298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.202298 (E_RNA) where: Base-Base interactions energy: -332.159 where: short stacking energy: -142.077 Base-Backbone interact. energy: -2.470 local terms energy: -190.573376 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -389.278883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.278883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.278883 (E_RNA) where: Base-Base interactions energy: -222.156 where: short stacking energy: -113.379 Base-Backbone interact. energy: 1.968 local terms energy: -169.090768 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -346.772775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.772775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.772775 (E_RNA) where: Base-Base interactions energy: -184.226 where: short stacking energy: -99.525 Base-Backbone interact. energy: -1.016 local terms energy: -161.530312 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -13.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -219.240775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.240775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.240775 (E_RNA) where: Base-Base interactions energy: -103.057 where: short stacking energy: -67.416 Base-Backbone interact. energy: -0.341 local terms energy: -115.842853 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: 6.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -818.621995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.621995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.621995 (E_RNA) where: Base-Base interactions energy: -556.818 where: short stacking energy: -238.603 Base-Backbone interact. energy: -1.440 local terms energy: -260.363640 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -77.276 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: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -729.821650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.821650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.821650 (E_RNA) where: Base-Base interactions energy: -488.215 where: short stacking energy: -218.129 Base-Backbone interact. energy: 0.087 local terms energy: -241.693668 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -60.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -731.065853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.065853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.065853 (E_RNA) where: Base-Base interactions energy: -494.523 where: short stacking energy: -221.375 Base-Backbone interact. energy: -1.657 local terms energy: -234.885725 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -69.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -651.077032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.077032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.077032 (E_RNA) where: Base-Base interactions energy: -439.803 where: short stacking energy: -212.429 Base-Backbone interact. energy: -1.480 local terms energy: -209.793935 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -621.544466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.544466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.544466 (E_RNA) where: Base-Base interactions energy: -413.559 where: short stacking energy: -198.788 Base-Backbone interact. energy: -0.678 local terms energy: -207.307736 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -492.442789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.442789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.442789 (E_RNA) where: Base-Base interactions energy: -321.759 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.482 local terms energy: -170.201569 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -474.393364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.393364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.393364 (E_RNA) where: Base-Base interactions energy: -308.016 where: short stacking energy: -137.767 Base-Backbone interact. energy: -0.559 local terms energy: -165.818659 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -396.317714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.317714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.317714 (E_RNA) where: Base-Base interactions energy: -234.946 where: short stacking energy: -130.616 Base-Backbone interact. energy: 0.147 local terms energy: -161.518655 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -23.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -337.302631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.302631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.302631 (E_RNA) where: Base-Base interactions energy: -182.480 where: short stacking energy: -95.080 Base-Backbone interact. energy: 6.914 local terms energy: -161.737489 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -23.213 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: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -218.423988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.423988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.423988 (E_RNA) where: Base-Base interactions energy: -112.629 where: short stacking energy: -71.674 Base-Backbone interact. energy: 0.788 local terms energy: -106.582668 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: 1.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -814.118858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.118858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.118858 (E_RNA) where: Base-Base interactions energy: -570.432 where: short stacking energy: -238.446 Base-Backbone interact. energy: -0.759 local terms energy: -242.927742 where: bonds (distance) C4'-P energy: -50.344 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -71.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -721.135362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.135362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.135362 (E_RNA) where: Base-Base interactions energy: -488.088 where: short stacking energy: -226.016 Base-Backbone interact. energy: -1.692 local terms energy: -231.355588 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -63.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -698.331988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.331988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.331988 (E_RNA) where: Base-Base interactions energy: -464.393 where: short stacking energy: -203.528 Base-Backbone interact. energy: -1.129 local terms energy: -232.809365 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -51.473 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -56.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -633.878508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.878508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.878508 (E_RNA) where: Base-Base interactions energy: -403.919 where: short stacking energy: -186.278 Base-Backbone interact. energy: -1.322 local terms energy: -228.637738 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -49.713 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -619.672229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.672229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.672229 (E_RNA) where: Base-Base interactions energy: -413.972 where: short stacking energy: -188.322 Base-Backbone interact. energy: -0.842 local terms energy: -204.858633 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -531.709273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.709273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.709273 (E_RNA) where: Base-Base interactions energy: -347.921 where: short stacking energy: -145.061 Base-Backbone interact. energy: -2.160 local terms energy: -181.628928 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -478.308256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.308256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.308256 (E_RNA) where: Base-Base interactions energy: -313.604 where: short stacking energy: -145.217 Base-Backbone interact. energy: -0.123 local terms energy: -164.581584 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -417.895632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.895632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.895632 (E_RNA) where: Base-Base interactions energy: -243.297 where: short stacking energy: -119.939 Base-Backbone interact. energy: -1.626 local terms energy: -172.972866 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -21.480 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: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -345.107297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.107297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.107297 (E_RNA) where: Base-Base interactions energy: -193.568 where: short stacking energy: -108.840 Base-Backbone interact. energy: -0.319 local terms energy: -151.220289 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -7.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -217.301230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.301230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.301230 (E_RNA) where: Base-Base interactions energy: -70.073 where: short stacking energy: -47.768 Base-Backbone interact. energy: -1.457 local terms energy: -145.771961 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: 1.074 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: 457 Temperature: 0.900000 Total energy: -814.359487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.359487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.359487 (E_RNA) where: Base-Base interactions energy: -573.339 where: short stacking energy: -245.224 Base-Backbone interact. energy: -1.942 local terms energy: -239.078607 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -71.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -730.486194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.486194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.486194 (E_RNA) where: Base-Base interactions energy: -492.706 where: short stacking energy: -223.906 Base-Backbone interact. energy: -0.916 local terms energy: -236.864200 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -71.747 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: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -691.900564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.900564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.900564 (E_RNA) where: Base-Base interactions energy: -472.085 where: short stacking energy: -223.764 Base-Backbone interact. energy: -0.292 local terms energy: -219.524231 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -68.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -657.603285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.603285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.603285 (E_RNA) where: Base-Base interactions energy: -435.737 where: short stacking energy: -204.806 Base-Backbone interact. energy: -1.053 local terms energy: -220.812962 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -42.203 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -56.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -606.483084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.483084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.483084 (E_RNA) where: Base-Base interactions energy: -397.053 where: short stacking energy: -176.548 Base-Backbone interact. energy: -0.296 local terms energy: -209.133765 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -43.688 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: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -530.670765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.670765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.670765 (E_RNA) where: Base-Base interactions energy: -343.272 where: short stacking energy: -156.502 Base-Backbone interact. energy: -1.161 local terms energy: -186.237485 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -512.230840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.230840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.230840 (E_RNA) where: Base-Base interactions energy: -337.938 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.608 local terms energy: -173.685197 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -31.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -353.514526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.514526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.514526 (E_RNA) where: Base-Base interactions energy: -197.161 where: short stacking energy: -91.922 Base-Backbone interact. energy: -0.434 local terms energy: -155.918789 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -8.509 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: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -384.750973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.750973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.750973 (E_RNA) where: Base-Base interactions energy: -210.032 where: short stacking energy: -122.027 Base-Backbone interact. energy: 0.860 local terms energy: -175.579240 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -23.150 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: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -219.483706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.483706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.483706 (E_RNA) where: Base-Base interactions energy: -97.354 where: short stacking energy: -64.932 Base-Backbone interact. energy: -1.033 local terms energy: -121.096525 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -7.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -821.559529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.559529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.559529 (E_RNA) where: Base-Base interactions energy: -562.657 where: short stacking energy: -242.366 Base-Backbone interact. energy: -0.490 local terms energy: -258.412634 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -76.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -745.337105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.337105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.337105 (E_RNA) where: Base-Base interactions energy: -485.262 where: short stacking energy: -230.477 Base-Backbone interact. energy: 0.560 local terms energy: -260.634449 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -56.035 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -73.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -691.660297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.660297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.660297 (E_RNA) where: Base-Base interactions energy: -448.739 where: short stacking energy: -214.819 Base-Backbone interact. energy: -0.705 local terms energy: -242.216626 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -61.735 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: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -660.546958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.546958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.546958 (E_RNA) where: Base-Base interactions energy: -435.596 where: short stacking energy: -192.859 Base-Backbone interact. energy: 2.429 local terms energy: -227.379928 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -54.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -589.633618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.633618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.633618 (E_RNA) where: Base-Base interactions energy: -382.178 where: short stacking energy: -180.420 Base-Backbone interact. energy: -0.413 local terms energy: -207.042890 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -47.538 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: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -580.190417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.190417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.190417 (E_RNA) where: Base-Base interactions energy: -372.921 where: short stacking energy: -170.301 Base-Backbone interact. energy: 1.585 local terms energy: -208.853678 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -54.143 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -523.643811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.643811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.643811 (E_RNA) where: Base-Base interactions energy: -332.149 where: short stacking energy: -157.685 Base-Backbone interact. energy: -1.328 local terms energy: -190.166836 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -376.619868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.619868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.619868 (E_RNA) where: Base-Base interactions energy: -243.775 where: short stacking energy: -106.927 Base-Backbone interact. energy: -4.306 local terms energy: -128.538717 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -7.029 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: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -367.120598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.120598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.120598 (E_RNA) where: Base-Base interactions energy: -202.050 where: short stacking energy: -115.569 Base-Backbone interact. energy: 0.325 local terms energy: -165.395295 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -21.897 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: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -210.237091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.237091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.237091 (E_RNA) where: Base-Base interactions energy: -89.102 where: short stacking energy: -75.036 Base-Backbone interact. energy: 0.510 local terms energy: -121.645374 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -7.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -826.493405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.493405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.493405 (E_RNA) where: Base-Base interactions energy: -581.691 where: short stacking energy: -254.548 Base-Backbone interact. energy: -1.923 local terms energy: -242.878945 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -72.124 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: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -722.783937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.783937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.783937 (E_RNA) where: Base-Base interactions energy: -473.450 where: short stacking energy: -237.584 Base-Backbone interact. energy: -0.860 local terms energy: -248.474377 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -72.869 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: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -722.529637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.529637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.529637 (E_RNA) where: Base-Base interactions energy: -495.235 where: short stacking energy: -214.423 Base-Backbone interact. energy: 0.454 local terms energy: -227.748262 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -68.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -673.445738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.445738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.445738 (E_RNA) where: Base-Base interactions energy: -442.810 where: short stacking energy: -214.099 Base-Backbone interact. energy: -1.843 local terms energy: -228.793105 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -59.005 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: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -566.772251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.772251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.772251 (E_RNA) where: Base-Base interactions energy: -371.857 where: short stacking energy: -169.063 Base-Backbone interact. energy: 0.671 local terms energy: -195.586226 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -38.674 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: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -535.687980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.687980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.687980 (E_RNA) where: Base-Base interactions energy: -346.482 where: short stacking energy: -145.912 Base-Backbone interact. energy: -2.062 local terms energy: -187.143334 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -546.197900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.197900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.197900 (E_RNA) where: Base-Base interactions energy: -354.756 where: short stacking energy: -168.498 Base-Backbone interact. energy: -0.341 local terms energy: -191.100618 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -410.292675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.292675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.292675 (E_RNA) where: Base-Base interactions energy: -266.171 where: short stacking energy: -106.726 Base-Backbone interact. energy: 1.258 local terms energy: -145.378850 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -7.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -396.449590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.449590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.449590 (E_RNA) where: Base-Base interactions energy: -223.627 where: short stacking energy: -131.047 Base-Backbone interact. energy: 0.050 local terms energy: -172.872075 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -33.035 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: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -268.265921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.265921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.265921 (E_RNA) where: Base-Base interactions energy: -120.952 where: short stacking energy: -70.937 Base-Backbone interact. energy: 2.257 local terms energy: -149.571354 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: 2.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -834.254316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.254316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.254316 (E_RNA) where: Base-Base interactions energy: -585.252 where: short stacking energy: -242.480 Base-Backbone interact. energy: 0.903 local terms energy: -249.905554 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -57.243 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -77.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -737.892182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.892182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.892182 (E_RNA) where: Base-Base interactions energy: -492.625 where: short stacking energy: -228.579 Base-Backbone interact. energy: -2.266 local terms energy: -243.001675 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -65.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -710.203032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.203032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.203032 (E_RNA) where: Base-Base interactions energy: -467.355 where: short stacking energy: -220.180 Base-Backbone interact. energy: -1.377 local terms energy: -241.470922 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -71.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -678.803643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.803643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.803643 (E_RNA) where: Base-Base interactions energy: -446.730 where: short stacking energy: -220.734 Base-Backbone interact. energy: -0.152 local terms energy: -231.922396 where: bonds (distance) C4'-P energy: -55.123 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -51.935 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: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -555.365101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.365101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.365101 (E_RNA) where: Base-Base interactions energy: -360.659 where: short stacking energy: -157.545 Base-Backbone interact. energy: -0.044 local terms energy: -194.661799 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -534.259410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.259410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.259410 (E_RNA) where: Base-Base interactions energy: -341.463 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.511 local terms energy: -192.285123 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -460.671338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.671338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.671338 (E_RNA) where: Base-Base interactions energy: -283.094 where: short stacking energy: -138.357 Base-Backbone interact. energy: -1.821 local terms energy: -175.756907 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -508.912597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.912597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.912597 (E_RNA) where: Base-Base interactions energy: -355.395 where: short stacking energy: -149.709 Base-Backbone interact. energy: -0.753 local terms energy: -152.764491 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -34.445 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: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -354.131417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.131417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.131417 (E_RNA) where: Base-Base interactions energy: -203.140 where: short stacking energy: -107.894 Base-Backbone interact. energy: -1.065 local terms energy: -149.926414 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -12.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -229.427226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.427226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.427226 (E_RNA) where: Base-Base interactions energy: -99.660 where: short stacking energy: -67.407 Base-Backbone interact. energy: -0.354 local terms energy: -129.413150 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: 0.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -823.178787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.178787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.178787 (E_RNA) where: Base-Base interactions energy: -565.728 where: short stacking energy: -241.336 Base-Backbone interact. energy: -1.901 local terms energy: -255.549764 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -57.150 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -73.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -700.719775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.719775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.719775 (E_RNA) where: Base-Base interactions energy: -458.038 where: short stacking energy: -221.898 Base-Backbone interact. energy: -2.171 local terms energy: -240.511041 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -55.262 flat angles P-C4'-P energy: -37.007 tors. eta vs tors. theta energy: -67.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -700.053443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.053443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.053443 (E_RNA) where: Base-Base interactions energy: -463.695 where: short stacking energy: -212.294 Base-Backbone interact. energy: -0.237 local terms energy: -236.121114 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -54.068 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -62.917 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: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -652.340681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.340681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.340681 (E_RNA) where: Base-Base interactions energy: -423.796 where: short stacking energy: -190.002 Base-Backbone interact. energy: -0.394 local terms energy: -228.150968 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -57.994 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: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -552.357034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.357034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.357034 (E_RNA) where: Base-Base interactions energy: -363.496 where: short stacking energy: -174.866 Base-Backbone interact. energy: -1.941 local terms energy: -186.919645 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -33.382 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: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -536.634597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.634597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.634597 (E_RNA) where: Base-Base interactions energy: -347.596 where: short stacking energy: -168.347 Base-Backbone interact. energy: -1.841 local terms energy: -187.197852 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -35.374 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: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -440.537065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.537065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.537065 (E_RNA) where: Base-Base interactions energy: -271.053 where: short stacking energy: -127.236 Base-Backbone interact. energy: 0.671 local terms energy: -170.154739 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -492.342151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.342151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.342151 (E_RNA) where: Base-Base interactions energy: -317.651 where: short stacking energy: -148.318 Base-Backbone interact. energy: -0.540 local terms energy: -174.151596 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -357.878263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.878263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.878263 (E_RNA) where: Base-Base interactions energy: -204.290 where: short stacking energy: -119.158 Base-Backbone interact. energy: -0.873 local terms energy: -152.715253 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -18.713 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: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -203.766870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.766870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.766870 (E_RNA) where: Base-Base interactions energy: -59.554 where: short stacking energy: -55.187 Base-Backbone interact. energy: 1.944 local terms energy: -146.157459 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -26.902 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: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -817.520881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.520881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.520881 (E_RNA) where: Base-Base interactions energy: -554.127 where: short stacking energy: -235.492 Base-Backbone interact. energy: -0.827 local terms energy: -262.566800 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -57.768 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -75.324 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: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -709.053434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.053434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.053434 (E_RNA) where: Base-Base interactions energy: -467.384 where: short stacking energy: -226.341 Base-Backbone interact. energy: -1.924 local terms energy: -239.745341 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -63.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -690.676483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.676483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.676483 (E_RNA) where: Base-Base interactions energy: -461.051 where: short stacking energy: -201.101 Base-Backbone interact. energy: -0.353 local terms energy: -229.272081 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -67.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -663.117493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.117493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.117493 (E_RNA) where: Base-Base interactions energy: -443.716 where: short stacking energy: -202.345 Base-Backbone interact. energy: -0.351 local terms energy: -219.050515 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -547.283621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.283621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.283621 (E_RNA) where: Base-Base interactions energy: -345.530 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.487 local terms energy: -201.267291 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -46.203 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: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -537.905530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.905530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.905530 (E_RNA) where: Base-Base interactions energy: -349.373 where: short stacking energy: -157.828 Base-Backbone interact. energy: -0.056 local terms energy: -188.476527 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -513.997503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.997503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.997503 (E_RNA) where: Base-Base interactions energy: -340.905 where: short stacking energy: -161.761 Base-Backbone interact. energy: 2.000 local terms energy: -175.092078 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -28.788 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: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -382.143728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.143728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.143728 (E_RNA) where: Base-Base interactions energy: -228.558 where: short stacking energy: -113.739 Base-Backbone interact. energy: 0.004 local terms energy: -153.590190 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -25.047 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: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -345.712846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.712846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.712846 (E_RNA) where: Base-Base interactions energy: -176.798 where: short stacking energy: -109.757 Base-Backbone interact. energy: 1.500 local terms energy: -170.414912 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -21.053 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: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -188.955135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.955135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.955135 (E_RNA) where: Base-Base interactions energy: -84.590 where: short stacking energy: -65.248 Base-Backbone interact. energy: -0.692 local terms energy: -103.673636 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: 7.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -808.238867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.238867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.238867 (E_RNA) where: Base-Base interactions energy: -565.020 where: short stacking energy: -243.981 Base-Backbone interact. energy: -1.111 local terms energy: -242.107882 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -71.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -716.744120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.744120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.744120 (E_RNA) where: Base-Base interactions energy: -489.993 where: short stacking energy: -229.168 Base-Backbone interact. energy: 0.657 local terms energy: -227.407847 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -66.466 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: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -683.084230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.084230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.084230 (E_RNA) where: Base-Base interactions energy: -438.215 where: short stacking energy: -217.189 Base-Backbone interact. energy: 0.406 local terms energy: -245.275424 where: bonds (distance) C4'-P energy: -49.169 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -68.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -657.897084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.897084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.897084 (E_RNA) where: Base-Base interactions energy: -470.843 where: short stacking energy: -187.426 Base-Backbone interact. energy: 0.660 local terms energy: -187.713904 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -47.005 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -45.915 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: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -553.454024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.454024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.454024 (E_RNA) where: Base-Base interactions energy: -355.737 where: short stacking energy: -173.901 Base-Backbone interact. energy: -1.762 local terms energy: -195.955406 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -541.219510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.219510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.219510 (E_RNA) where: Base-Base interactions energy: -338.398 where: short stacking energy: -158.052 Base-Backbone interact. energy: 0.083 local terms energy: -202.904529 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -37.849 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: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -504.623586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.623586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.623586 (E_RNA) where: Base-Base interactions energy: -344.057 where: short stacking energy: -157.822 Base-Backbone interact. energy: -1.784 local terms energy: -158.781970 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -29.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -361.344183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.344183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.344183 (E_RNA) where: Base-Base interactions energy: -197.916 where: short stacking energy: -107.363 Base-Backbone interact. energy: -0.697 local terms energy: -162.730745 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -18.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -352.623333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.623333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.623333 (E_RNA) where: Base-Base interactions energy: -209.011 where: short stacking energy: -103.949 Base-Backbone interact. energy: -0.911 local terms energy: -142.701475 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -10.168 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: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -210.080549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.080549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.080549 (E_RNA) where: Base-Base interactions energy: -84.418 where: short stacking energy: -81.925 Base-Backbone interact. energy: 0.227 local terms energy: -125.889553 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -823.238056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.238056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.238056 (E_RNA) where: Base-Base interactions energy: -576.453 where: short stacking energy: -239.734 Base-Backbone interact. energy: -1.097 local terms energy: -245.687391 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -75.367 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: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -745.798908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.798908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.798908 (E_RNA) where: Base-Base interactions energy: -514.863 where: short stacking energy: -227.824 Base-Backbone interact. energy: 0.117 local terms energy: -231.053163 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -67.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -690.623776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.623776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.623776 (E_RNA) where: Base-Base interactions energy: -453.813 where: short stacking energy: -217.075 Base-Backbone interact. energy: 0.695 local terms energy: -237.505647 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -67.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -660.493264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.493264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.493264 (E_RNA) where: Base-Base interactions energy: -446.607 where: short stacking energy: -193.281 Base-Backbone interact. energy: -0.966 local terms energy: -212.919624 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -557.258568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.258568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.258568 (E_RNA) where: Base-Base interactions energy: -371.364 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.889 local terms energy: -185.004943 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -36.620 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: 464 Temperature: 1.150000 Total energy: -510.739667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.739667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.739667 (E_RNA) where: Base-Base interactions energy: -315.547 where: short stacking energy: -140.568 Base-Backbone interact. energy: -0.772 local terms energy: -194.420656 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -497.606946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.606946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.606946 (E_RNA) where: Base-Base interactions energy: -327.428 where: short stacking energy: -135.775 Base-Backbone interact. energy: 0.259 local terms energy: -170.438142 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -50.552 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -377.949298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.949298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.949298 (E_RNA) where: Base-Base interactions energy: -208.994 where: short stacking energy: -119.321 Base-Backbone interact. energy: -1.514 local terms energy: -167.441173 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -280.645807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.645807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.645807 (E_RNA) where: Base-Base interactions energy: -135.415 where: short stacking energy: -74.821 Base-Backbone interact. energy: -1.237 local terms energy: -143.993841 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -203.900487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.900487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.900487 (E_RNA) where: Base-Base interactions energy: -80.517 where: short stacking energy: -64.419 Base-Backbone interact. energy: 2.876 local terms energy: -126.260281 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: 4.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -832.369878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.369878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.369878 (E_RNA) where: Base-Base interactions energy: -570.655 where: short stacking energy: -244.852 Base-Backbone interact. energy: -0.826 local terms energy: -260.888757 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -77.070 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: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -735.910328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.910328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.910328 (E_RNA) where: Base-Base interactions energy: -504.099 where: short stacking energy: -230.303 Base-Backbone interact. energy: 0.420 local terms energy: -232.230544 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -68.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -683.309487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.309487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.309487 (E_RNA) where: Base-Base interactions energy: -447.100 where: short stacking energy: -214.221 Base-Backbone interact. energy: -0.141 local terms energy: -236.068695 where: bonds (distance) C4'-P energy: -50.446 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -56.138 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: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -673.306252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.306252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.306252 (E_RNA) where: Base-Base interactions energy: -455.820 where: short stacking energy: -200.593 Base-Backbone interact. energy: -0.555 local terms energy: -216.930615 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -56.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -554.103453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.103453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.103453 (E_RNA) where: Base-Base interactions energy: -375.617 where: short stacking energy: -168.409 Base-Backbone interact. energy: -0.924 local terms energy: -177.562261 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -528.390036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.390036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.390036 (E_RNA) where: Base-Base interactions energy: -333.562 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.441 local terms energy: -194.387668 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -34.749 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: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -486.477066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.477066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.477066 (E_RNA) where: Base-Base interactions energy: -345.890 where: short stacking energy: -132.656 Base-Backbone interact. energy: -0.694 local terms energy: -139.892832 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -24.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -387.112488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.112488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.112488 (E_RNA) where: Base-Base interactions energy: -211.485 where: short stacking energy: -116.768 Base-Backbone interact. energy: -1.397 local terms energy: -174.230275 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -273.965661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.965661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.965661 (E_RNA) where: Base-Base interactions energy: -139.994 where: short stacking energy: -80.989 Base-Backbone interact. energy: 0.856 local terms energy: -134.827550 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -3.944 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: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -194.036068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.036068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.036068 (E_RNA) where: Base-Base interactions energy: -59.645 where: short stacking energy: -60.145 Base-Backbone interact. energy: -0.180 local terms energy: -134.210766 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: 6.544 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: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -752.741246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.741246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.741246 (E_RNA) where: Base-Base interactions energy: -510.564 where: short stacking energy: -228.221 Base-Backbone interact. energy: -0.922 local terms energy: -241.255394 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -74.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -804.233152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.233152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.233152 (E_RNA) where: Base-Base interactions energy: -558.083 where: short stacking energy: -248.198 Base-Backbone interact. energy: -1.920 local terms energy: -244.229745 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -76.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -679.944250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.944250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.944250 (E_RNA) where: Base-Base interactions energy: -451.680 where: short stacking energy: -205.779 Base-Backbone interact. energy: -0.499 local terms energy: -227.766031 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -54.434 flat angles C4'-P-C4' energy: -45.396 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -56.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -646.113306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.113306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.113306 (E_RNA) where: Base-Base interactions energy: -425.549 where: short stacking energy: -206.596 Base-Backbone interact. energy: -0.168 local terms energy: -220.396454 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -61.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -565.315410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.315410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.315410 (E_RNA) where: Base-Base interactions energy: -354.712 where: short stacking energy: -161.262 Base-Backbone interact. energy: -0.222 local terms energy: -210.380944 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -42.873 tors. eta vs tors. theta energy: -36.917 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: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -520.882636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.882636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.882636 (E_RNA) where: Base-Base interactions energy: -343.562 where: short stacking energy: -145.431 Base-Backbone interact. energy: -1.476 local terms energy: -175.844068 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -506.271349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.271349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.271349 (E_RNA) where: Base-Base interactions energy: -347.191 where: short stacking energy: -151.949 Base-Backbone interact. energy: -0.355 local terms energy: -158.724634 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -25.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -395.498795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.498795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.498795 (E_RNA) where: Base-Base interactions energy: -230.864 where: short stacking energy: -128.491 Base-Backbone interact. energy: -1.039 local terms energy: -163.596149 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -30.533 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: 466 Temperature: 1.300000 Total energy: -308.323478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.323478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.323478 (E_RNA) where: Base-Base interactions energy: -150.895 where: short stacking energy: -81.538 Base-Backbone interact. energy: -0.987 local terms energy: -156.440965 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -9.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -237.014327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.014327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.014327 (E_RNA) where: Base-Base interactions energy: -122.333 where: short stacking energy: -72.726 Base-Backbone interact. energy: -0.538 local terms energy: -114.142990 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -8.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -756.978601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.978601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.978601 (E_RNA) where: Base-Base interactions energy: -508.023 where: short stacking energy: -236.630 Base-Backbone interact. energy: -0.151 local terms energy: -248.804524 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -76.638 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: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -800.416132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.416132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.416132 (E_RNA) where: Base-Base interactions energy: -554.813 where: short stacking energy: -234.395 Base-Backbone interact. energy: -0.123 local terms energy: -245.480155 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -71.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -681.237108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.237108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.237108 (E_RNA) where: Base-Base interactions energy: -448.227 where: short stacking energy: -199.807 Base-Backbone interact. energy: -0.653 local terms energy: -232.357157 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -62.574 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: 467 Temperature: 1.050000 Total energy: -656.528688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.528688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.528688 (E_RNA) where: Base-Base interactions energy: -441.667 where: short stacking energy: -200.089 Base-Backbone interact. energy: -1.576 local terms energy: -213.286438 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -62.736 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: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -568.560131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.560131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.560131 (E_RNA) where: Base-Base interactions energy: -364.390 where: short stacking energy: -180.649 Base-Backbone interact. energy: 0.865 local terms energy: -205.034991 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -41.921 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: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -509.824472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.824472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.824472 (E_RNA) where: Base-Base interactions energy: -332.992 where: short stacking energy: -156.366 Base-Backbone interact. energy: -3.152 local terms energy: -173.680174 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -29.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -515.135413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.135413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.135413 (E_RNA) where: Base-Base interactions energy: -337.413 where: short stacking energy: -158.675 Base-Backbone interact. energy: -1.460 local terms energy: -176.262872 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -380.920681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.920681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.920681 (E_RNA) where: Base-Base interactions energy: -215.021 where: short stacking energy: -102.135 Base-Backbone interact. energy: -1.347 local terms energy: -164.552656 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -47.448 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -19.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -302.795137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.795137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.795137 (E_RNA) where: Base-Base interactions energy: -163.156 where: short stacking energy: -94.058 Base-Backbone interact. energy: -0.540 local terms energy: -139.098981 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -23.265 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: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -193.033295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.033295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.033295 (E_RNA) where: Base-Base interactions energy: -63.804 where: short stacking energy: -48.409 Base-Backbone interact. energy: 0.296 local terms energy: -129.525545 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -4.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -817.759608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.759608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.759608 (E_RNA) where: Base-Base interactions energy: -560.188 where: short stacking energy: -246.839 Base-Backbone interact. energy: -0.244 local terms energy: -257.327774 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -74.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -730.671245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.671245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.671245 (E_RNA) where: Base-Base interactions energy: -486.559 where: short stacking energy: -220.792 Base-Backbone interact. energy: -1.032 local terms energy: -243.080039 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -71.680 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: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -713.576634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.576634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.576634 (E_RNA) where: Base-Base interactions energy: -477.697 where: short stacking energy: -212.789 Base-Backbone interact. energy: -0.190 local terms energy: -235.689795 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -63.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -642.103988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.103988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.103988 (E_RNA) where: Base-Base interactions energy: -430.763 where: short stacking energy: -197.122 Base-Backbone interact. energy: -0.365 local terms energy: -210.975483 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -45.553 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: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -580.026030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.026030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.026030 (E_RNA) where: Base-Base interactions energy: -378.132 where: short stacking energy: -181.604 Base-Backbone interact. energy: -1.097 local terms energy: -200.796943 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -477.125670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.125670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.125670 (E_RNA) where: Base-Base interactions energy: -297.768 where: short stacking energy: -150.846 Base-Backbone interact. energy: -1.741 local terms energy: -177.615871 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -26.521 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: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -495.475501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.475501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.475501 (E_RNA) where: Base-Base interactions energy: -310.406 where: short stacking energy: -150.011 Base-Backbone interact. energy: 2.721 local terms energy: -187.789932 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -392.595160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.595160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.595160 (E_RNA) where: Base-Base interactions energy: -221.729 where: short stacking energy: -127.552 Base-Backbone interact. energy: -1.244 local terms energy: -169.622380 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -30.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -308.228379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.228379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.228379 (E_RNA) where: Base-Base interactions energy: -148.868 where: short stacking energy: -92.350 Base-Backbone interact. energy: -0.325 local terms energy: -159.034994 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -189.102390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.102390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.102390 (E_RNA) where: Base-Base interactions energy: -67.689 where: short stacking energy: -67.655 Base-Backbone interact. energy: -1.295 local terms energy: -120.119168 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -21.023 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: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -816.968099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.968099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.968099 (E_RNA) where: Base-Base interactions energy: -571.853 where: short stacking energy: -245.343 Base-Backbone interact. energy: -1.387 local terms energy: -243.728086 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -51.171 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -75.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -725.502859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.502859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.502859 (E_RNA) where: Base-Base interactions energy: -489.594 where: short stacking energy: -234.650 Base-Backbone interact. energy: -0.748 local terms energy: -235.160684 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -70.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -687.155502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.155502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.155502 (E_RNA) where: Base-Base interactions energy: -468.598 where: short stacking energy: -220.210 Base-Backbone interact. energy: -0.924 local terms energy: -217.633714 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -37.809 tors. eta vs tors. theta energy: -59.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -616.928893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.928893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.928893 (E_RNA) where: Base-Base interactions energy: -402.440 where: short stacking energy: -191.634 Base-Backbone interact. energy: -1.895 local terms energy: -212.593633 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -50.790 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: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -618.206088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.206088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.206088 (E_RNA) where: Base-Base interactions energy: -404.576 where: short stacking energy: -190.433 Base-Backbone interact. energy: -0.128 local terms energy: -213.502031 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -51.300 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: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -520.023439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.023439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.023439 (E_RNA) where: Base-Base interactions energy: -320.457 where: short stacking energy: -135.176 Base-Backbone interact. energy: 0.547 local terms energy: -200.113449 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -498.762625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.762625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.762625 (E_RNA) where: Base-Base interactions energy: -334.062 where: short stacking energy: -149.381 Base-Backbone interact. energy: -1.525 local terms energy: -163.174796 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -27.615 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: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -377.365352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.365352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.365352 (E_RNA) where: Base-Base interactions energy: -203.872 where: short stacking energy: -109.106 Base-Backbone interact. energy: -0.594 local terms energy: -172.899611 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -15.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -308.610181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.610181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.610181 (E_RNA) where: Base-Base interactions energy: -158.633 where: short stacking energy: -86.884 Base-Backbone interact. energy: 4.572 local terms energy: -154.548958 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -4.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -225.679172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.679172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.679172 (E_RNA) where: Base-Base interactions energy: -68.403 where: short stacking energy: -58.392 Base-Backbone interact. energy: 1.924 local terms energy: -159.199749 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -4.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -817.703212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.703212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.703212 (E_RNA) where: Base-Base interactions energy: -559.785 where: short stacking energy: -249.228 Base-Backbone interact. energy: -1.625 local terms energy: -256.293022 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -53.766 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -75.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -735.735303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.735303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.735303 (E_RNA) where: Base-Base interactions energy: -488.945 where: short stacking energy: -221.412 Base-Backbone interact. energy: 0.010 local terms energy: -246.800057 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -67.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -690.212535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.212535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.212535 (E_RNA) where: Base-Base interactions energy: -457.378 where: short stacking energy: -211.321 Base-Backbone interact. energy: -1.564 local terms energy: -231.270558 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -60.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -659.928086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.928086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.928086 (E_RNA) where: Base-Base interactions energy: -435.421 where: short stacking energy: -208.408 Base-Backbone interact. energy: -0.154 local terms energy: -224.353471 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -53.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -601.797548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.797548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.797548 (E_RNA) where: Base-Base interactions energy: -392.570 where: short stacking energy: -189.494 Base-Backbone interact. energy: 1.927 local terms energy: -211.153968 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -42.957 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: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -543.168944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.168944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.168944 (E_RNA) where: Base-Base interactions energy: -354.519 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.594 local terms energy: -188.056506 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -43.245 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: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -556.986483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.986483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.986483 (E_RNA) where: Base-Base interactions energy: -366.334 where: short stacking energy: -156.502 Base-Backbone interact. energy: 1.117 local terms energy: -191.769845 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -388.128090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.128090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.128090 (E_RNA) where: Base-Base interactions energy: -222.920 where: short stacking energy: -139.574 Base-Backbone interact. energy: -0.674 local terms energy: -164.534033 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -51.126 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -26.492 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: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -314.265823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.265823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.265823 (E_RNA) where: Base-Base interactions energy: -173.035 where: short stacking energy: -92.113 Base-Backbone interact. energy: 0.784 local terms energy: -142.015232 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -238.224145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.224145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.224145 (E_RNA) where: Base-Base interactions energy: -94.232 where: short stacking energy: -67.516 Base-Backbone interact. energy: 0.906 local terms energy: -144.898418 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -22.562 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: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -831.672575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.672575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.672575 (E_RNA) where: Base-Base interactions energy: -569.827 where: short stacking energy: -241.566 Base-Backbone interact. energy: -1.018 local terms energy: -260.827972 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -74.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -714.701440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.701440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.701440 (E_RNA) where: Base-Base interactions energy: -468.166 where: short stacking energy: -218.424 Base-Backbone interact. energy: -0.172 local terms energy: -246.363537 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -65.302 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: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -703.049861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.049861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.049861 (E_RNA) where: Base-Base interactions energy: -472.722 where: short stacking energy: -225.574 Base-Backbone interact. energy: 0.080 local terms energy: -230.407250 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -64.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -652.999697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.999697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.999697 (E_RNA) where: Base-Base interactions energy: -419.363 where: short stacking energy: -186.412 Base-Backbone interact. energy: -2.245 local terms energy: -231.391633 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -53.912 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -55.459 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: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -616.739358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.739358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.739358 (E_RNA) where: Base-Base interactions energy: -404.005 where: short stacking energy: -191.764 Base-Backbone interact. energy: -0.522 local terms energy: -212.212142 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -59.540 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: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -588.008543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.008543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.008543 (E_RNA) where: Base-Base interactions energy: -386.615 where: short stacking energy: -170.697 Base-Backbone interact. energy: -0.388 local terms energy: -201.005337 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -494.392563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.392563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.392563 (E_RNA) where: Base-Base interactions energy: -318.141 where: short stacking energy: -157.083 Base-Backbone interact. energy: -1.080 local terms energy: -175.171501 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -375.736812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.736812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.736812 (E_RNA) where: Base-Base interactions energy: -196.037 where: short stacking energy: -116.924 Base-Backbone interact. energy: 0.807 local terms energy: -180.506120 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -22.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -345.389843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.389843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.389843 (E_RNA) where: Base-Base interactions energy: -176.400 where: short stacking energy: -100.219 Base-Backbone interact. energy: -0.104 local terms energy: -168.885919 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -18.094 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: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -189.275824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.275824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.275824 (E_RNA) where: Base-Base interactions energy: -64.994 where: short stacking energy: -36.875 Base-Backbone interact. energy: -0.813 local terms energy: -123.469149 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: 8.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -812.213321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.213321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.213321 (E_RNA) where: Base-Base interactions energy: -563.379 where: short stacking energy: -226.667 Base-Backbone interact. energy: -1.638 local terms energy: -247.195846 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -75.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -715.323473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.323473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.323473 (E_RNA) where: Base-Base interactions energy: -479.704 where: short stacking energy: -207.434 Base-Backbone interact. energy: -0.490 local terms energy: -235.129532 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -59.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -671.080338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.080338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.080338 (E_RNA) where: Base-Base interactions energy: -451.416 where: short stacking energy: -214.342 Base-Backbone interact. energy: 0.377 local terms energy: -220.041416 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -54.989 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: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -693.661378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.661378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.661378 (E_RNA) where: Base-Base interactions energy: -461.513 where: short stacking energy: -219.907 Base-Backbone interact. energy: -1.249 local terms energy: -230.899437 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -64.387 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: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -625.661216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.661216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.661216 (E_RNA) where: Base-Base interactions energy: -411.973 where: short stacking energy: -188.068 Base-Backbone interact. energy: -0.846 local terms energy: -212.842783 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -593.328005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.328005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.328005 (E_RNA) where: Base-Base interactions energy: -405.198 where: short stacking energy: -169.806 Base-Backbone interact. energy: -1.053 local terms energy: -187.077072 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -472.276538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.276538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.276538 (E_RNA) where: Base-Base interactions energy: -291.113 where: short stacking energy: -129.584 Base-Backbone interact. energy: -1.793 local terms energy: -179.369758 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -28.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -379.164703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.164703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.164703 (E_RNA) where: Base-Base interactions energy: -218.077 where: short stacking energy: -131.245 Base-Backbone interact. energy: -0.609 local terms energy: -160.478639 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -25.194 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: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -352.453387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.453387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.453387 (E_RNA) where: Base-Base interactions energy: -176.350 where: short stacking energy: -93.597 Base-Backbone interact. energy: -1.459 local terms energy: -174.644529 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -24.770 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: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -215.336922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.336922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.336922 (E_RNA) where: Base-Base interactions energy: -95.617 where: short stacking energy: -69.679 Base-Backbone interact. energy: -1.078 local terms energy: -118.641306 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: 10.648 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: 473 Temperature: 0.900000 Total energy: -815.237216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.237216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.237216 (E_RNA) where: Base-Base interactions energy: -565.615 where: short stacking energy: -238.816 Base-Backbone interact. energy: 0.016 local terms energy: -249.637546 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -77.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -732.005366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.005366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.005366 (E_RNA) where: Base-Base interactions energy: -503.231 where: short stacking energy: -213.408 Base-Backbone interact. energy: -0.189 local terms energy: -228.584796 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -61.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -671.956182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.956182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.956182 (E_RNA) where: Base-Base interactions energy: -444.159 where: short stacking energy: -192.931 Base-Backbone interact. energy: -0.387 local terms energy: -227.410334 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -55.195 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: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -676.827405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.827405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.827405 (E_RNA) where: Base-Base interactions energy: -470.849 where: short stacking energy: -218.365 Base-Backbone interact. energy: 0.285 local terms energy: -206.262750 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -65.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -621.562664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.562664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.562664 (E_RNA) where: Base-Base interactions energy: -406.953 where: short stacking energy: -180.762 Base-Backbone interact. energy: -1.137 local terms energy: -213.472359 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -48.190 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: 473 Temperature: 1.150000 Total energy: -631.165762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.165762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.165762 (E_RNA) where: Base-Base interactions energy: -427.720 where: short stacking energy: -186.810 Base-Backbone interact. energy: -1.287 local terms energy: -202.159064 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -455.545408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.545408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.545408 (E_RNA) where: Base-Base interactions energy: -277.566 where: short stacking energy: -136.603 Base-Backbone interact. energy: 0.020 local terms energy: -177.999678 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -380.267663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.267663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.267663 (E_RNA) where: Base-Base interactions energy: -234.934 where: short stacking energy: -109.700 Base-Backbone interact. energy: 2.750 local terms energy: -148.083322 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -13.120 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: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -317.059920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.059920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.059920 (E_RNA) where: Base-Base interactions energy: -171.409 where: short stacking energy: -102.801 Base-Backbone interact. energy: -2.074 local terms energy: -143.576809 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -20.697 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: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -200.669962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.669962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.669962 (E_RNA) where: Base-Base interactions energy: -70.926 where: short stacking energy: -68.079 Base-Backbone interact. energy: 1.346 local terms energy: -131.090541 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: 7.058 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: 474 Temperature: 0.900000 Total energy: -810.726986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.726986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.726986 (E_RNA) where: Base-Base interactions energy: -549.057 where: short stacking energy: -228.486 Base-Backbone interact. energy: -0.872 local terms energy: -260.797975 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -56.310 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -76.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -726.084793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.084793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.084793 (E_RNA) where: Base-Base interactions energy: -491.100 where: short stacking energy: -218.188 Base-Backbone interact. energy: 0.839 local terms energy: -235.824095 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -67.476 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: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -678.277614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.277614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.277614 (E_RNA) where: Base-Base interactions energy: -451.320 where: short stacking energy: -209.528 Base-Backbone interact. energy: -1.463 local terms energy: -225.494695 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -54.299 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: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -662.407174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.407174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.407174 (E_RNA) where: Base-Base interactions energy: -444.132 where: short stacking energy: -197.053 Base-Backbone interact. energy: -2.262 local terms energy: -216.013718 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -54.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -651.735470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.735470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.735470 (E_RNA) where: Base-Base interactions energy: -431.346 where: short stacking energy: -189.677 Base-Backbone interact. energy: -0.378 local terms energy: -220.011332 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -55.993 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: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -583.194731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.194731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.194731 (E_RNA) where: Base-Base interactions energy: -375.791 where: short stacking energy: -174.695 Base-Backbone interact. energy: 0.285 local terms energy: -207.689340 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -405.072669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.072669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.072669 (E_RNA) where: Base-Base interactions energy: -243.572 where: short stacking energy: -130.371 Base-Backbone interact. energy: -1.656 local terms energy: -159.844475 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -423.783846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.783846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.783846 (E_RNA) where: Base-Base interactions energy: -261.238 where: short stacking energy: -118.454 Base-Backbone interact. energy: -0.100 local terms energy: -162.445990 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -26.107 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: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -271.840398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.840398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.840398 (E_RNA) where: Base-Base interactions energy: -145.238 where: short stacking energy: -67.970 Base-Backbone interact. energy: -1.690 local terms energy: -124.911583 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: 4.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -200.986786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.986786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.986786 (E_RNA) where: Base-Base interactions energy: -80.942 where: short stacking energy: -62.920 Base-Backbone interact. energy: -0.605 local terms energy: -119.440423 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: 1.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -822.583042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.583042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.583042 (E_RNA) where: Base-Base interactions energy: -566.872 where: short stacking energy: -248.918 Base-Backbone interact. energy: -0.098 local terms energy: -255.613110 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -73.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -735.876298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.876298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.876298 (E_RNA) where: Base-Base interactions energy: -498.788 where: short stacking energy: -227.459 Base-Backbone interact. energy: -0.352 local terms energy: -236.735791 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -64.179 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: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -659.288320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.288320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.288320 (E_RNA) where: Base-Base interactions energy: -438.298 where: short stacking energy: -194.371 Base-Backbone interact. energy: 0.696 local terms energy: -221.686051 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -51.147 flat angles C4'-P-C4' energy: -47.284 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -52.147 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: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -673.241523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.241523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.241523 (E_RNA) where: Base-Base interactions energy: -468.201 where: short stacking energy: -202.921 Base-Backbone interact. energy: -0.755 local terms energy: -204.285354 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -686.019309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.019309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.019309 (E_RNA) where: Base-Base interactions energy: -469.524 where: short stacking energy: -222.434 Base-Backbone interact. energy: -1.151 local terms energy: -215.343894 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -60.433 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: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -594.735611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.735611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.735611 (E_RNA) where: Base-Base interactions energy: -393.498 where: short stacking energy: -185.365 Base-Backbone interact. energy: -1.464 local terms energy: -199.773494 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -375.479158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.479158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.479158 (E_RNA) where: Base-Base interactions energy: -212.083 where: short stacking energy: -119.212 Base-Backbone interact. energy: -0.434 local terms energy: -162.961980 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -12.505 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: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -464.839614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.839614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.839614 (E_RNA) where: Base-Base interactions energy: -285.910 where: short stacking energy: -145.522 Base-Backbone interact. energy: -0.954 local terms energy: -177.975513 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -30.268 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: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -215.987504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.987504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.987504 (E_RNA) where: Base-Base interactions energy: -70.807 where: short stacking energy: -55.703 Base-Backbone interact. energy: 1.461 local terms energy: -146.641391 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: 2.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -212.480138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.480138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.480138 (E_RNA) where: Base-Base interactions energy: -76.442 where: short stacking energy: -58.945 Base-Backbone interact. energy: -2.064 local terms energy: -133.973236 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: 5.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -797.523586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.523586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.523586 (E_RNA) where: Base-Base interactions energy: -548.146 where: short stacking energy: -229.240 Base-Backbone interact. energy: -1.581 local terms energy: -247.796469 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -69.619 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: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -738.588177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.588177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.588177 (E_RNA) where: Base-Base interactions energy: -491.996 where: short stacking energy: -227.006 Base-Backbone interact. energy: -2.076 local terms energy: -244.516346 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -42.546 tors. eta vs tors. theta energy: -69.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -678.730960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.730960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.730960 (E_RNA) where: Base-Base interactions energy: -456.394 where: short stacking energy: -197.153 Base-Backbone interact. energy: 0.259 local terms energy: -222.595998 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -669.534267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.534267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.534267 (E_RNA) where: Base-Base interactions energy: -456.494 where: short stacking energy: -189.268 Base-Backbone interact. energy: -0.911 local terms energy: -212.128682 where: bonds (distance) C4'-P energy: -46.931 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -691.066770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.066770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.066770 (E_RNA) where: Base-Base interactions energy: -463.760 where: short stacking energy: -214.616 Base-Backbone interact. energy: -0.083 local terms energy: -227.223059 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -66.369 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: 476 Temperature: 1.150000 Total energy: -586.847899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.847899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.847899 (E_RNA) where: Base-Base interactions energy: -377.344 where: short stacking energy: -172.136 Base-Backbone interact. energy: -1.001 local terms energy: -208.502589 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -43.096 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: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -504.256648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.256648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.256648 (E_RNA) where: Base-Base interactions energy: -318.256 where: short stacking energy: -151.043 Base-Backbone interact. energy: -0.460 local terms energy: -185.540546 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -36.766 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: 476 Temperature: 1.250000 Total energy: -365.538639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.538639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.538639 (E_RNA) where: Base-Base interactions energy: -200.825 where: short stacking energy: -110.616 Base-Backbone interact. energy: 1.032 local terms energy: -165.745502 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -222.186067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.186067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.186067 (E_RNA) where: Base-Base interactions energy: -89.419 where: short stacking energy: -62.672 Base-Backbone interact. energy: 1.475 local terms energy: -134.241855 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: 8.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -196.470498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.470498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.470498 (E_RNA) where: Base-Base interactions energy: -80.231 where: short stacking energy: -60.916 Base-Backbone interact. energy: -0.345 local terms energy: -115.894126 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: 8.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -803.602438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.602438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.602438 (E_RNA) where: Base-Base interactions energy: -556.588 where: short stacking energy: -231.810 Base-Backbone interact. energy: 0.679 local terms energy: -247.693520 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -72.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -728.246946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.246946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.246946 (E_RNA) where: Base-Base interactions energy: -483.109 where: short stacking energy: -206.276 Base-Backbone interact. energy: -0.757 local terms energy: -244.380294 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -70.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -679.679203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.679203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.679203 (E_RNA) where: Base-Base interactions energy: -438.900 where: short stacking energy: -220.306 Base-Backbone interact. energy: -0.389 local terms energy: -240.391090 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -51.949 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -60.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -711.039742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.039742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.039742 (E_RNA) where: Base-Base interactions energy: -462.941 where: short stacking energy: -198.883 Base-Backbone interact. energy: -1.367 local terms energy: -246.732641 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -53.587 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -60.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -675.152447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.152447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.152447 (E_RNA) where: Base-Base interactions energy: -454.372 where: short stacking energy: -204.236 Base-Backbone interact. energy: -0.878 local terms energy: -219.902250 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -61.699 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: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -606.614967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.614967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.614967 (E_RNA) where: Base-Base interactions energy: -394.566 where: short stacking energy: -186.556 Base-Backbone interact. energy: -0.792 local terms energy: -211.256410 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -511.132711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.132711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.132711 (E_RNA) where: Base-Base interactions energy: -325.473 where: short stacking energy: -142.221 Base-Backbone interact. energy: -0.350 local terms energy: -185.309640 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -34.960 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: 477 Temperature: 1.250000 Total energy: -376.132878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.132878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.132878 (E_RNA) where: Base-Base interactions energy: -204.778 where: short stacking energy: -121.752 Base-Backbone interact. energy: 0.999 local terms energy: -172.354105 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -233.998832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.998832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.998832 (E_RNA) where: Base-Base interactions energy: -95.029 where: short stacking energy: -67.337 Base-Backbone interact. energy: -0.287 local terms energy: -138.682881 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: 2.458 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: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -203.787788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.787788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.787788 (E_RNA) where: Base-Base interactions energy: -71.754 where: short stacking energy: -56.078 Base-Backbone interact. energy: -1.389 local terms energy: -130.645074 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: 5.979 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: 478 Temperature: 0.900000 Total energy: -826.930829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.930829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.930829 (E_RNA) where: Base-Base interactions energy: -566.781 where: short stacking energy: -238.028 Base-Backbone interact. energy: -1.481 local terms energy: -258.668787 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -39.092 tors. eta vs tors. theta energy: -71.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -742.144643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.144643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.144643 (E_RNA) where: Base-Base interactions energy: -503.811 where: short stacking energy: -223.401 Base-Backbone interact. energy: -0.043 local terms energy: -238.290162 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -66.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -732.769059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.769059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.769059 (E_RNA) where: Base-Base interactions energy: -488.028 where: short stacking energy: -211.242 Base-Backbone interact. energy: -0.902 local terms energy: -243.838806 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -65.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -661.362209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.362209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.362209 (E_RNA) where: Base-Base interactions energy: -434.678 where: short stacking energy: -206.846 Base-Backbone interact. energy: -0.193 local terms energy: -226.490519 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -52.088 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -58.735 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: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -657.590000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.590000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.590000 (E_RNA) where: Base-Base interactions energy: -430.637 where: short stacking energy: -196.555 Base-Backbone interact. energy: -0.438 local terms energy: -226.515087 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -54.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -610.253481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.253481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.253481 (E_RNA) where: Base-Base interactions energy: -406.882 where: short stacking energy: -182.573 Base-Backbone interact. energy: -1.085 local terms energy: -202.286987 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -521.857493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.857493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.857493 (E_RNA) where: Base-Base interactions energy: -344.364 where: short stacking energy: -158.926 Base-Backbone interact. energy: -1.266 local terms energy: -176.227530 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -33.272 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: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -381.782197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.782197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.782197 (E_RNA) where: Base-Base interactions energy: -212.451 where: short stacking energy: -123.310 Base-Backbone interact. energy: -0.745 local terms energy: -168.586225 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -209.126257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.126257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.126257 (E_RNA) where: Base-Base interactions energy: -71.008 where: short stacking energy: -62.330 Base-Backbone interact. energy: -1.146 local terms energy: -136.972159 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: 1.648 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: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -203.160078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.160078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.160078 (E_RNA) where: Base-Base interactions energy: -75.580 where: short stacking energy: -75.580 Base-Backbone interact. energy: -0.526 local terms energy: -127.054025 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: 0.651 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: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -809.826606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.826606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.826606 (E_RNA) where: Base-Base interactions energy: -561.678 where: short stacking energy: -243.859 Base-Backbone interact. energy: -0.445 local terms energy: -247.704175 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -72.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -746.156454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.156454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.156454 (E_RNA) where: Base-Base interactions energy: -514.058 where: short stacking energy: -223.845 Base-Backbone interact. energy: -0.891 local terms energy: -231.206963 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -62.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -744.372581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.372581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.372581 (E_RNA) where: Base-Base interactions energy: -490.838 where: short stacking energy: -216.353 Base-Backbone interact. energy: -1.375 local terms energy: -252.159831 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -55.050 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -66.625 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: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -701.252522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.252522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.252522 (E_RNA) where: Base-Base interactions energy: -468.698 where: short stacking energy: -197.040 Base-Backbone interact. energy: -0.663 local terms energy: -231.891340 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -51.708 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -59.343 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: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -627.272961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.272961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.272961 (E_RNA) where: Base-Base interactions energy: -410.752 where: short stacking energy: -190.488 Base-Backbone interact. energy: -0.988 local terms energy: -215.533406 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -51.826 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -56.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -535.532686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.532686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.532686 (E_RNA) where: Base-Base interactions energy: -330.978 where: short stacking energy: -166.495 Base-Backbone interact. energy: -0.530 local terms energy: -204.024780 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -52.958 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -525.426642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.426642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.426642 (E_RNA) where: Base-Base interactions energy: -329.719 where: short stacking energy: -149.635 Base-Backbone interact. energy: 1.091 local terms energy: -196.798005 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -367.538962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.538962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.538962 (E_RNA) where: Base-Base interactions energy: -215.468 where: short stacking energy: -120.461 Base-Backbone interact. energy: -0.021 local terms energy: -152.049973 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -19.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -247.282398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.282398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.282398 (E_RNA) where: Base-Base interactions energy: -94.023 where: short stacking energy: -79.534 Base-Backbone interact. energy: -0.248 local terms energy: -153.011063 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -9.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -204.752070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.752070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.752070 (E_RNA) where: Base-Base interactions energy: -83.931 where: short stacking energy: -64.835 Base-Backbone interact. energy: 5.190 local terms energy: -126.010853 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: 3.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -831.527680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.527680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.527680 (E_RNA) where: Base-Base interactions energy: -581.478 where: short stacking energy: -256.137 Base-Backbone interact. energy: -2.043 local terms energy: -248.006169 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -78.750 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: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -737.876492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.876492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.876492 (E_RNA) where: Base-Base interactions energy: -514.319 where: short stacking energy: -211.769 Base-Backbone interact. energy: 0.371 local terms energy: -223.929338 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -58.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -724.131523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.131523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.131523 (E_RNA) where: Base-Base interactions energy: -484.779 where: short stacking energy: -210.866 Base-Backbone interact. energy: -1.383 local terms energy: -237.970162 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -67.439 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: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -723.266532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.266532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.266532 (E_RNA) where: Base-Base interactions energy: -485.827 where: short stacking energy: -220.596 Base-Backbone interact. energy: -1.303 local terms energy: -236.136377 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -60.473 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: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -656.926485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.926485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.926485 (E_RNA) where: Base-Base interactions energy: -446.406 where: short stacking energy: -200.285 Base-Backbone interact. energy: -0.710 local terms energy: -209.809766 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -55.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -553.174467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.174467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.174467 (E_RNA) where: Base-Base interactions energy: -364.025 where: short stacking energy: -172.867 Base-Backbone interact. energy: 1.470 local terms energy: -190.619650 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -538.166570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.166570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.166570 (E_RNA) where: Base-Base interactions energy: -359.416 where: short stacking energy: -152.134 Base-Backbone interact. energy: -0.834 local terms energy: -177.916519 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -383.529783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.529783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.529783 (E_RNA) where: Base-Base interactions energy: -224.514 where: short stacking energy: -120.957 Base-Backbone interact. energy: -0.707 local terms energy: -158.309048 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -28.238 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: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -217.425826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.425826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.425826 (E_RNA) where: Base-Base interactions energy: -76.243 where: short stacking energy: -60.981 Base-Backbone interact. energy: -0.722 local terms energy: -140.461184 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -0.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -203.905628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.905628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.905628 (E_RNA) where: Base-Base interactions energy: -78.222 where: short stacking energy: -72.177 Base-Backbone interact. energy: 0.299 local terms energy: -125.982631 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: 1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -819.310312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.310312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.310312 (E_RNA) where: Base-Base interactions energy: -558.551 where: short stacking energy: -249.064 Base-Backbone interact. energy: -0.475 local terms energy: -260.284424 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -76.813 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: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -752.567505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.567505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.567505 (E_RNA) where: Base-Base interactions energy: -520.985 where: short stacking energy: -218.164 Base-Backbone interact. energy: 1.062 local terms energy: -232.644141 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -60.107 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: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -697.049738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.049738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.049738 (E_RNA) where: Base-Base interactions energy: -466.173 where: short stacking energy: -221.052 Base-Backbone interact. energy: -0.931 local terms energy: -229.946022 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -66.609 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: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -706.178507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.178507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.178507 (E_RNA) where: Base-Base interactions energy: -479.283 where: short stacking energy: -216.373 Base-Backbone interact. energy: -0.628 local terms energy: -226.267192 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -66.355 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: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -663.524292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.524292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.524292 (E_RNA) where: Base-Base interactions energy: -453.904 where: short stacking energy: -205.407 Base-Backbone interact. energy: 2.597 local terms energy: -212.217003 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -57.528 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: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -578.827539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.827539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.827539 (E_RNA) where: Base-Base interactions energy: -377.227 where: short stacking energy: -180.789 Base-Backbone interact. energy: -0.520 local terms energy: -201.080267 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -506.657744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.657744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.657744 (E_RNA) where: Base-Base interactions energy: -315.830 where: short stacking energy: -139.150 Base-Backbone interact. energy: -0.248 local terms energy: -190.579330 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -378.874742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.874742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.874742 (E_RNA) where: Base-Base interactions energy: -205.269 where: short stacking energy: -118.578 Base-Backbone interact. energy: -1.156 local terms energy: -172.449674 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -20.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -225.172773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.172773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.172773 (E_RNA) where: Base-Base interactions energy: -96.725 where: short stacking energy: -69.050 Base-Backbone interact. energy: -1.344 local terms energy: -127.103483 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: 3.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -237.743593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.743593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.743593 (E_RNA) where: Base-Base interactions energy: -96.931 where: short stacking energy: -53.454 Base-Backbone interact. energy: 3.456 local terms energy: -144.267745 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: 6.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -826.839079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.839079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.839079 (E_RNA) where: Base-Base interactions energy: -563.628 where: short stacking energy: -252.257 Base-Backbone interact. energy: -1.354 local terms energy: -261.857726 where: bonds (distance) C4'-P energy: -48.251 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -79.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -740.360823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.360823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.360823 (E_RNA) where: Base-Base interactions energy: -507.697 where: short stacking energy: -218.684 Base-Backbone interact. energy: -1.630 local terms energy: -231.033151 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -56.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -733.798180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.798180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.798180 (E_RNA) where: Base-Base interactions energy: -500.129 where: short stacking energy: -210.311 Base-Backbone interact. energy: -2.334 local terms energy: -231.335291 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -56.674 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: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -702.326284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.326284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.326284 (E_RNA) where: Base-Base interactions energy: -479.638 where: short stacking energy: -217.265 Base-Backbone interact. energy: -0.156 local terms energy: -222.532171 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -69.782 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: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -679.856348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.856348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.856348 (E_RNA) where: Base-Base interactions energy: -456.822 where: short stacking energy: -210.110 Base-Backbone interact. energy: -0.888 local terms energy: -222.146028 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -60.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -592.304029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.304029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.304029 (E_RNA) where: Base-Base interactions energy: -386.934 where: short stacking energy: -171.616 Base-Backbone interact. energy: 0.668 local terms energy: -206.038894 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -411.764132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.764132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.764132 (E_RNA) where: Base-Base interactions energy: -246.348 where: short stacking energy: -129.523 Base-Backbone interact. energy: -0.711 local terms energy: -164.705035 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -27.805 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: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -478.574058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.574058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.574058 (E_RNA) where: Base-Base interactions energy: -303.392 where: short stacking energy: -128.834 Base-Backbone interact. energy: -1.020 local terms energy: -174.162296 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -26.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -217.327282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.327282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.327282 (E_RNA) where: Base-Base interactions energy: -75.745 where: short stacking energy: -63.099 Base-Backbone interact. energy: -0.818 local terms energy: -140.764220 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: 4.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -212.312273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.312273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.312273 (E_RNA) where: Base-Base interactions energy: -86.209 where: short stacking energy: -78.054 Base-Backbone interact. energy: 2.253 local terms energy: -128.356303 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -0.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -821.254996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.254996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.254996 (E_RNA) where: Base-Base interactions energy: -569.833 where: short stacking energy: -247.735 Base-Backbone interact. energy: -0.750 local terms energy: -250.672449 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -80.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -734.623081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.623081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.623081 (E_RNA) where: Base-Base interactions energy: -504.417 where: short stacking energy: -200.748 Base-Backbone interact. energy: -0.714 local terms energy: -229.491607 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -64.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -711.908005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.908005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.908005 (E_RNA) where: Base-Base interactions energy: -472.853 where: short stacking energy: -215.534 Base-Backbone interact. energy: -0.453 local terms energy: -238.602416 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -62.591 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: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -702.595320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.595320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.595320 (E_RNA) where: Base-Base interactions energy: -466.903 where: short stacking energy: -209.948 Base-Backbone interact. energy: -0.841 local terms energy: -234.850979 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -49.759 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -67.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -649.857462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.857462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.857462 (E_RNA) where: Base-Base interactions energy: -470.728 where: short stacking energy: -205.867 Base-Backbone interact. energy: 1.548 local terms energy: -180.677529 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -51.060 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: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -559.640098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.640098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.640098 (E_RNA) where: Base-Base interactions energy: -379.542 where: short stacking energy: -178.106 Base-Backbone interact. energy: 0.568 local terms energy: -180.666601 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -415.870206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.870206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.870206 (E_RNA) where: Base-Base interactions energy: -248.400 where: short stacking energy: -134.905 Base-Backbone interact. energy: -1.242 local terms energy: -166.229196 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -25.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -410.489668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.489668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.489668 (E_RNA) where: Base-Base interactions energy: -243.810 where: short stacking energy: -120.091 Base-Backbone interact. energy: -2.424 local terms energy: -164.254986 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -10.682 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: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -225.491526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.491526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.491526 (E_RNA) where: Base-Base interactions energy: -89.692 where: short stacking energy: -53.526 Base-Backbone interact. energy: 0.010 local terms energy: -135.809864 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -5.350 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: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -209.398170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.398170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.398170 (E_RNA) where: Base-Base interactions energy: -70.424 where: short stacking energy: -63.001 Base-Backbone interact. energy: -0.771 local terms energy: -138.202588 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: 1.999 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: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -834.455958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.455958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.455958 (E_RNA) where: Base-Base interactions energy: -567.524 where: short stacking energy: -250.652 Base-Backbone interact. energy: -0.566 local terms energy: -266.365790 where: bonds (distance) C4'-P energy: -51.235 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -81.101 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: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -726.584811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.584811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.584811 (E_RNA) where: Base-Base interactions energy: -486.787 where: short stacking energy: -222.071 Base-Backbone interact. energy: -2.696 local terms energy: -237.101355 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -67.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -741.148809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.148809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.148809 (E_RNA) where: Base-Base interactions energy: -494.899 where: short stacking energy: -222.448 Base-Backbone interact. energy: -0.342 local terms energy: -245.908025 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -74.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -673.607973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.607973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.607973 (E_RNA) where: Base-Base interactions energy: -450.327 where: short stacking energy: -218.144 Base-Backbone interact. energy: -0.549 local terms energy: -222.732148 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -65.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -686.386983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.386983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.386983 (E_RNA) where: Base-Base interactions energy: -459.775 where: short stacking energy: -201.455 Base-Backbone interact. energy: -1.026 local terms energy: -225.586290 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -57.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -545.855091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.855091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.855091 (E_RNA) where: Base-Base interactions energy: -355.148 where: short stacking energy: -165.714 Base-Backbone interact. energy: -0.985 local terms energy: -189.722287 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -37.327 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: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -396.624745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.624745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.624745 (E_RNA) where: Base-Base interactions energy: -230.163 where: short stacking energy: -123.723 Base-Backbone interact. energy: 0.884 local terms energy: -167.345868 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -27.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -459.954182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.954182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.954182 (E_RNA) where: Base-Base interactions energy: -282.397 where: short stacking energy: -142.596 Base-Backbone interact. energy: -0.534 local terms energy: -177.022575 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -213.208630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.208630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.208630 (E_RNA) where: Base-Base interactions energy: -50.151 where: short stacking energy: -42.747 Base-Backbone interact. energy: -0.512 local terms energy: -162.546019 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -203.019532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.019532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.019532 (E_RNA) where: Base-Base interactions energy: -74.006 where: short stacking energy: -73.518 Base-Backbone interact. energy: -0.738 local terms energy: -128.275081 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: 0.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -827.002438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.002438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.002438 (E_RNA) where: Base-Base interactions energy: -562.966 where: short stacking energy: -245.377 Base-Backbone interact. energy: -0.771 local terms energy: -263.265027 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -55.812 flat angles P-C4'-P energy: -40.909 tors. eta vs tors. theta energy: -77.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -744.637098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.637098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.637098 (E_RNA) where: Base-Base interactions energy: -505.077 where: short stacking energy: -212.343 Base-Backbone interact. energy: 1.878 local terms energy: -241.438562 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -64.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -715.217080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.217080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.217080 (E_RNA) where: Base-Base interactions energy: -477.383 where: short stacking energy: -223.038 Base-Backbone interact. energy: -0.482 local terms energy: -237.351579 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -64.810 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: 485 Temperature: 1.050000 Total energy: -634.448312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.448312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.448312 (E_RNA) where: Base-Base interactions energy: -420.885 where: short stacking energy: -195.877 Base-Backbone interact. energy: 0.784 local terms energy: -214.347698 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -648.071736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.071736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.071736 (E_RNA) where: Base-Base interactions energy: -447.317 where: short stacking energy: -190.036 Base-Backbone interact. energy: -0.668 local terms energy: -200.086016 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -553.615942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.615942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.615942 (E_RNA) where: Base-Base interactions energy: -375.559 where: short stacking energy: -179.255 Base-Backbone interact. energy: -0.746 local terms energy: -177.310180 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -378.386581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.386581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.386581 (E_RNA) where: Base-Base interactions energy: -197.208 where: short stacking energy: -105.406 Base-Backbone interact. energy: -1.167 local terms energy: -180.011122 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -23.233 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: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -447.826866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.826866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.826866 (E_RNA) where: Base-Base interactions energy: -281.360 where: short stacking energy: -131.945 Base-Backbone interact. energy: -2.123 local terms energy: -164.344689 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -23.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -219.873474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.873474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.873474 (E_RNA) where: Base-Base interactions energy: -77.451 where: short stacking energy: -67.850 Base-Backbone interact. energy: -0.501 local terms energy: -141.921248 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -218.166895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.166895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.166895 (E_RNA) where: Base-Base interactions energy: -89.658 where: short stacking energy: -52.175 Base-Backbone interact. energy: 2.403 local terms energy: -130.912208 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: 10.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -810.582054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.582054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.582054 (E_RNA) where: Base-Base interactions energy: -555.697 where: short stacking energy: -239.272 Base-Backbone interact. energy: -1.395 local terms energy: -253.489985 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -73.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -750.960917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.960917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.960917 (E_RNA) where: Base-Base interactions energy: -504.168 where: short stacking energy: -221.954 Base-Backbone interact. energy: -1.056 local terms energy: -245.736753 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -69.401 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: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -714.860107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.860107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.860107 (E_RNA) where: Base-Base interactions energy: -472.144 where: short stacking energy: -211.004 Base-Backbone interact. energy: -0.834 local terms energy: -241.881586 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -63.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -665.960737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.960737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.960737 (E_RNA) where: Base-Base interactions energy: -436.623 where: short stacking energy: -202.148 Base-Backbone interact. energy: -0.995 local terms energy: -228.342423 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -56.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -643.661789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.661789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.661789 (E_RNA) where: Base-Base interactions energy: -445.306 where: short stacking energy: -201.272 Base-Backbone interact. energy: -0.287 local terms energy: -198.068670 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -53.934 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: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -567.076864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.076864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.076864 (E_RNA) where: Base-Base interactions energy: -373.654 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.792 local terms energy: -192.630617 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -467.545934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.545934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.545934 (E_RNA) where: Base-Base interactions energy: -290.160 where: short stacking energy: -126.901 Base-Backbone interact. energy: -3.272 local terms energy: -174.114035 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -17.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -408.610662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.610662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.610662 (E_RNA) where: Base-Base interactions energy: -232.043 where: short stacking energy: -114.380 Base-Backbone interact. energy: -1.699 local terms energy: -174.868237 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -53.260 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -23.364 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: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -226.143101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.143101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.143101 (E_RNA) where: Base-Base interactions energy: -97.167 where: short stacking energy: -72.299 Base-Backbone interact. energy: 0.918 local terms energy: -129.893919 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -23.017 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: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -203.932342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.932342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.932342 (E_RNA) where: Base-Base interactions energy: -75.336 where: short stacking energy: -60.522 Base-Backbone interact. energy: 1.080 local terms energy: -129.676579 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -3.990 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: 487 Temperature: 0.900000 Total energy: -814.107458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.107458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.107458 (E_RNA) where: Base-Base interactions energy: -550.940 where: short stacking energy: -234.664 Base-Backbone interact. energy: -0.143 local terms energy: -263.025045 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -79.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -736.327420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.327420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.327420 (E_RNA) where: Base-Base interactions energy: -490.008 where: short stacking energy: -222.072 Base-Backbone interact. energy: -1.013 local terms energy: -245.306011 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -54.964 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -69.884 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: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -719.861006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.861006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.861006 (E_RNA) where: Base-Base interactions energy: -478.684 where: short stacking energy: -214.608 Base-Backbone interact. energy: -0.253 local terms energy: -240.923160 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -63.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -683.028874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.028874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.028874 (E_RNA) where: Base-Base interactions energy: -459.321 where: short stacking energy: -203.337 Base-Backbone interact. energy: -0.691 local terms energy: -223.016274 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -67.947 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: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -657.102305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.102305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.102305 (E_RNA) where: Base-Base interactions energy: -462.318 where: short stacking energy: -191.883 Base-Backbone interact. energy: -0.445 local terms energy: -194.339299 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -47.911 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: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -578.357706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.357706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.357706 (E_RNA) where: Base-Base interactions energy: -380.081 where: short stacking energy: -185.165 Base-Backbone interact. energy: 0.033 local terms energy: -198.309821 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -454.564958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.564958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.564958 (E_RNA) where: Base-Base interactions energy: -288.490 where: short stacking energy: -127.883 Base-Backbone interact. energy: -0.792 local terms energy: -165.282756 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -398.511282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.511282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.511282 (E_RNA) where: Base-Base interactions energy: -235.608 where: short stacking energy: -132.353 Base-Backbone interact. energy: -1.285 local terms energy: -161.617969 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -19.074 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: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -215.302425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.302425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.302425 (E_RNA) where: Base-Base interactions energy: -82.003 where: short stacking energy: -63.190 Base-Backbone interact. energy: 4.868 local terms energy: -138.167200 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -2.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -222.307497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.307497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.307497 (E_RNA) where: Base-Base interactions energy: -92.901 where: short stacking energy: -79.843 Base-Backbone interact. energy: -1.816 local terms energy: -127.590915 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -3.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -821.763800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.763800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.763800 (E_RNA) where: Base-Base interactions energy: -566.137 where: short stacking energy: -255.683 Base-Backbone interact. energy: -1.130 local terms energy: -254.496563 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -77.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -732.332445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.332445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.332445 (E_RNA) where: Base-Base interactions energy: -494.553 where: short stacking energy: -218.697 Base-Backbone interact. energy: -2.076 local terms energy: -235.703842 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -64.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -711.933756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.933756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.933756 (E_RNA) where: Base-Base interactions energy: -475.799 where: short stacking energy: -219.522 Base-Backbone interact. energy: -0.466 local terms energy: -235.669186 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -55.236 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -61.707 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: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -715.791282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.791282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.791282 (E_RNA) where: Base-Base interactions energy: -489.998 where: short stacking energy: -228.697 Base-Backbone interact. energy: 1.788 local terms energy: -227.581370 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -66.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -634.490613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.490613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.490613 (E_RNA) where: Base-Base interactions energy: -424.377 where: short stacking energy: -176.232 Base-Backbone interact. energy: -1.380 local terms energy: -208.733805 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -583.845598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.845598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.845598 (E_RNA) where: Base-Base interactions energy: -384.468 where: short stacking energy: -190.359 Base-Backbone interact. energy: -0.473 local terms energy: -198.904646 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -470.164820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.164820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.164820 (E_RNA) where: Base-Base interactions energy: -299.391 where: short stacking energy: -152.670 Base-Backbone interact. energy: 1.763 local terms energy: -172.537396 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -42.703 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -384.590801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.590801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.590801 (E_RNA) where: Base-Base interactions energy: -223.786 where: short stacking energy: -124.840 Base-Backbone interact. energy: -0.622 local terms energy: -160.181975 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -243.560484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.560484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.560484 (E_RNA) where: Base-Base interactions energy: -102.810 where: short stacking energy: -78.430 Base-Backbone interact. energy: -2.722 local terms energy: -138.028299 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -2.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -202.176012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.176012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.176012 (E_RNA) where: Base-Base interactions energy: -78.962 where: short stacking energy: -66.568 Base-Backbone interact. energy: -0.995 local terms energy: -122.218594 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: 4.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -813.329750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.329750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.329750 (E_RNA) where: Base-Base interactions energy: -561.687 where: short stacking energy: -250.637 Base-Backbone interact. energy: -0.338 local terms energy: -251.304789 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -79.958 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: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -742.062587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.062587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.062587 (E_RNA) where: Base-Base interactions energy: -492.262 where: short stacking energy: -216.057 Base-Backbone interact. energy: -0.999 local terms energy: -248.802304 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -53.393 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -67.417 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: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -717.135586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.135586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.135586 (E_RNA) where: Base-Base interactions energy: -490.810 where: short stacking energy: -217.068 Base-Backbone interact. energy: -1.423 local terms energy: -224.903422 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -59.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -679.947478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.947478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.947478 (E_RNA) where: Base-Base interactions energy: -460.856 where: short stacking energy: -203.773 Base-Backbone interact. energy: -0.481 local terms energy: -218.610468 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -60.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -654.207427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.207427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.207427 (E_RNA) where: Base-Base interactions energy: -447.747 where: short stacking energy: -189.303 Base-Backbone interact. energy: -1.481 local terms energy: -204.979611 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -46.307 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: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -552.120633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.120633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.120633 (E_RNA) where: Base-Base interactions energy: -359.453 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.748 local terms energy: -191.919378 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -511.334372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.334372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.334372 (E_RNA) where: Base-Base interactions energy: -318.122 where: short stacking energy: -160.672 Base-Backbone interact. energy: 0.130 local terms energy: -193.342527 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -393.994910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.994910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.994910 (E_RNA) where: Base-Base interactions energy: -224.884 where: short stacking energy: -137.615 Base-Backbone interact. energy: 0.694 local terms energy: -169.804950 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -240.336092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.336092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.336092 (E_RNA) where: Base-Base interactions energy: -98.537 where: short stacking energy: -74.285 Base-Backbone interact. energy: 3.005 local terms energy: -144.804367 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: 1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -196.072728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.072728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.072728 (E_RNA) where: Base-Base interactions energy: -72.450 where: short stacking energy: -57.841 Base-Backbone interact. energy: -0.261 local terms energy: -123.361141 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -807.138715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.138715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.138715 (E_RNA) where: Base-Base interactions energy: -555.682 where: short stacking energy: -246.067 Base-Backbone interact. energy: -0.909 local terms energy: -250.547412 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -72.701 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: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -753.616160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.616160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.616160 (E_RNA) where: Base-Base interactions energy: -505.249 where: short stacking energy: -234.820 Base-Backbone interact. energy: -0.056 local terms energy: -248.311036 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -50.295 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -73.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -721.301916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.301916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.301916 (E_RNA) where: Base-Base interactions energy: -485.949 where: short stacking energy: -208.195 Base-Backbone interact. energy: -0.356 local terms energy: -234.997110 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -60.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -699.786009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.786009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.786009 (E_RNA) where: Base-Base interactions energy: -477.181 where: short stacking energy: -205.879 Base-Backbone interact. energy: 0.165 local terms energy: -222.769688 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -50.312 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -62.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -625.467021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.467021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.467021 (E_RNA) where: Base-Base interactions energy: -431.875 where: short stacking energy: -184.296 Base-Backbone interact. energy: -0.431 local terms energy: -193.160725 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -46.172 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: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -542.563720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.563720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.563720 (E_RNA) where: Base-Base interactions energy: -346.830 where: short stacking energy: -156.802 Base-Backbone interact. energy: -0.011 local terms energy: -195.722576 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -52.236 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -27.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -503.316531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.316531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.316531 (E_RNA) where: Base-Base interactions energy: -325.483 where: short stacking energy: -153.835 Base-Backbone interact. energy: -1.405 local terms energy: -176.428260 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -34.923 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: 490 Temperature: 1.250000 Total energy: -377.982304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.982304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.982304 (E_RNA) where: Base-Base interactions energy: -196.640 where: short stacking energy: -112.538 Base-Backbone interact. energy: 0.630 local terms energy: -181.972355 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -198.463238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.463238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.463238 (E_RNA) where: Base-Base interactions energy: -86.301 where: short stacking energy: -58.427 Base-Backbone interact. energy: -3.196 local terms energy: -108.965752 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: 10.397 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: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -199.022389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.022389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.022389 (E_RNA) where: Base-Base interactions energy: -84.137 where: short stacking energy: -73.598 Base-Backbone interact. energy: 2.984 local terms energy: -117.868815 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: 2.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -811.440439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.440439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.440439 (E_RNA) where: Base-Base interactions energy: -555.769 where: short stacking energy: -242.839 Base-Backbone interact. energy: -0.944 local terms energy: -254.727895 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -54.946 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -71.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -733.275459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.275459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.275459 (E_RNA) where: Base-Base interactions energy: -503.912 where: short stacking energy: -211.795 Base-Backbone interact. energy: 0.916 local terms energy: -230.279446 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -64.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -736.953400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.953400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.953400 (E_RNA) where: Base-Base interactions energy: -494.784 where: short stacking energy: -234.596 Base-Backbone interact. energy: -0.328 local terms energy: -241.841403 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -72.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -701.632532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.632532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.632532 (E_RNA) where: Base-Base interactions energy: -470.452 where: short stacking energy: -210.193 Base-Backbone interact. energy: -0.572 local terms energy: -230.609054 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -52.903 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -61.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -644.418825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.418825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.418825 (E_RNA) where: Base-Base interactions energy: -428.189 where: short stacking energy: -182.500 Base-Backbone interact. energy: 0.735 local terms energy: -216.964818 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -50.484 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: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -566.672919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.672919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.672919 (E_RNA) where: Base-Base interactions energy: -368.774 where: short stacking energy: -171.098 Base-Backbone interact. energy: 0.680 local terms energy: -198.579229 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -526.432852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.432852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.432852 (E_RNA) where: Base-Base interactions energy: -340.564 where: short stacking energy: -157.859 Base-Backbone interact. energy: -0.801 local terms energy: -185.067739 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -36.474 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: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -377.180827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.180827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.180827 (E_RNA) where: Base-Base interactions energy: -217.424 where: short stacking energy: -114.790 Base-Backbone interact. energy: -1.283 local terms energy: -158.473470 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -26.306 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: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -252.841210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.841210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.841210 (E_RNA) where: Base-Base interactions energy: -112.820 where: short stacking energy: -74.790 Base-Backbone interact. energy: -1.495 local terms energy: -138.526318 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -5.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -221.326111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.326111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.326111 (E_RNA) where: Base-Base interactions energy: -96.899 where: short stacking energy: -75.104 Base-Backbone interact. energy: 0.472 local terms energy: -124.898603 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: 0.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -807.218774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.218774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.218774 (E_RNA) where: Base-Base interactions energy: -559.231 where: short stacking energy: -245.619 Base-Backbone interact. energy: -1.443 local terms energy: -246.544939 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -75.545 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: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -728.260853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.260853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.260853 (E_RNA) where: Base-Base interactions energy: -498.029 where: short stacking energy: -216.705 Base-Backbone interact. energy: -1.073 local terms energy: -229.158476 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -64.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -728.281672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.281672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.281672 (E_RNA) where: Base-Base interactions energy: -503.424 where: short stacking energy: -237.550 Base-Backbone interact. energy: -0.078 local terms energy: -224.779229 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -70.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -707.782295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.782295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.782295 (E_RNA) where: Base-Base interactions energy: -478.265 where: short stacking energy: -220.385 Base-Backbone interact. energy: -0.976 local terms energy: -228.541488 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -60.064 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: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -601.724172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.724172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.724172 (E_RNA) where: Base-Base interactions energy: -396.008 where: short stacking energy: -176.590 Base-Backbone interact. energy: -0.554 local terms energy: -205.161520 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -46.758 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: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -566.818849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.818849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.818849 (E_RNA) where: Base-Base interactions energy: -368.906 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.895 local terms energy: -197.017959 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -516.107099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.107099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.107099 (E_RNA) where: Base-Base interactions energy: -325.716 where: short stacking energy: -149.306 Base-Backbone interact. energy: -0.458 local terms energy: -189.933665 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -38.226 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: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -398.737502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.737502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.737502 (E_RNA) where: Base-Base interactions energy: -227.514 where: short stacking energy: -127.244 Base-Backbone interact. energy: -1.151 local terms energy: -170.073144 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -24.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -206.927839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.927839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.927839 (E_RNA) where: Base-Base interactions energy: -73.874 where: short stacking energy: -58.334 Base-Backbone interact. energy: -2.634 local terms energy: -130.420061 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -18.227 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: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -215.004772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.004772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.004772 (E_RNA) where: Base-Base interactions energy: -67.266 where: short stacking energy: -57.964 Base-Backbone interact. energy: -0.613 local terms energy: -147.125299 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: 1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -812.059274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.059274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.059274 (E_RNA) where: Base-Base interactions energy: -556.568 where: short stacking energy: -238.249 Base-Backbone interact. energy: -0.545 local terms energy: -254.946417 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -53.586 flat angles C4'-P-C4' energy: -54.851 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -67.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -745.008539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.008539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.008539 (E_RNA) where: Base-Base interactions energy: -509.121 where: short stacking energy: -226.892 Base-Backbone interact. energy: -0.605 local terms energy: -235.282407 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -65.352 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: 493 Temperature: 1.000000 Total energy: -724.864085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.864085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.864085 (E_RNA) where: Base-Base interactions energy: -491.093 where: short stacking energy: -236.394 Base-Backbone interact. energy: -1.179 local terms energy: -232.592430 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -73.195 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: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -624.670080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.670080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.670080 (E_RNA) where: Base-Base interactions energy: -421.868 where: short stacking energy: -190.251 Base-Backbone interact. energy: -0.502 local terms energy: -202.299488 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -650.086614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.086614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.086614 (E_RNA) where: Base-Base interactions energy: -429.410 where: short stacking energy: -183.877 Base-Backbone interact. energy: -0.792 local terms energy: -219.884598 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -50.874 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: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -572.105406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.105406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.105406 (E_RNA) where: Base-Base interactions energy: -374.680 where: short stacking energy: -172.478 Base-Backbone interact. energy: -0.483 local terms energy: -196.942328 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -39.890 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: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -499.087463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.087463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.087463 (E_RNA) where: Base-Base interactions energy: -300.935 where: short stacking energy: -150.002 Base-Backbone interact. energy: -0.279 local terms energy: -197.874287 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -51.669 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -373.532225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.532225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.532225 (E_RNA) where: Base-Base interactions energy: -211.275 where: short stacking energy: -121.129 Base-Backbone interact. energy: -1.227 local terms energy: -161.030200 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -23.578 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: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -211.484675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.484675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.484675 (E_RNA) where: Base-Base interactions energy: -76.446 where: short stacking energy: -65.295 Base-Backbone interact. energy: -0.593 local terms energy: -134.446366 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: 8.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -211.240374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.240374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.240374 (E_RNA) where: Base-Base interactions energy: -75.284 where: short stacking energy: -70.801 Base-Backbone interact. energy: -1.387 local terms energy: -134.569372 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -0.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -802.901632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.901632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.901632 (E_RNA) where: Base-Base interactions energy: -559.145 where: short stacking energy: -227.706 Base-Backbone interact. energy: -1.975 local terms energy: -241.781739 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -52.317 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -72.095 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: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -751.908505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.908505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.908505 (E_RNA) where: Base-Base interactions energy: -516.363 where: short stacking energy: -225.283 Base-Backbone interact. energy: -0.596 local terms energy: -234.949431 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -67.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -720.879437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.879437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.879437 (E_RNA) where: Base-Base interactions energy: -490.296 where: short stacking energy: -221.973 Base-Backbone interact. energy: 0.655 local terms energy: -231.238731 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -61.957 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: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -642.078810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.078810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.078810 (E_RNA) where: Base-Base interactions energy: -430.948 where: short stacking energy: -189.966 Base-Backbone interact. energy: -0.954 local terms energy: -210.176560 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -49.841 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: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -593.021899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.021899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.021899 (E_RNA) where: Base-Base interactions energy: -388.078 where: short stacking energy: -166.707 Base-Backbone interact. energy: -1.382 local terms energy: -203.562169 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -654.425804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.425804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.425804 (E_RNA) where: Base-Base interactions energy: -452.200 where: short stacking energy: -210.707 Base-Backbone interact. energy: -0.677 local terms energy: -201.549398 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -61.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -490.776218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.776218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.776218 (E_RNA) where: Base-Base interactions energy: -301.249 where: short stacking energy: -143.360 Base-Backbone interact. energy: -0.793 local terms energy: -188.734515 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -365.056368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.056368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.056368 (E_RNA) where: Base-Base interactions energy: -197.940 where: short stacking energy: -107.741 Base-Backbone interact. energy: -0.749 local terms energy: -166.367206 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -21.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -228.100640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.100640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.100640 (E_RNA) where: Base-Base interactions energy: -92.322 where: short stacking energy: -69.916 Base-Backbone interact. energy: -0.725 local terms energy: -135.054036 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -7.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -259.738751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.738751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.738751 (E_RNA) where: Base-Base interactions energy: -149.000 where: short stacking energy: -69.404 Base-Backbone interact. energy: 0.132 local terms energy: -110.870816 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -0.873 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: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -802.356227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.356227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.356227 (E_RNA) where: Base-Base interactions energy: -552.559 where: short stacking energy: -239.785 Base-Backbone interact. energy: -0.728 local terms energy: -249.069857 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -76.416 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: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -742.472196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.472196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.472196 (E_RNA) where: Base-Base interactions energy: -503.277 where: short stacking energy: -235.684 Base-Backbone interact. energy: -0.154 local terms energy: -239.041004 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -74.442 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: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -721.774215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.774215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.774215 (E_RNA) where: Base-Base interactions energy: -480.631 where: short stacking energy: -225.156 Base-Backbone interact. energy: 1.782 local terms energy: -242.925300 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -53.960 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -66.194 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: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -660.980528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.980528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.980528 (E_RNA) where: Base-Base interactions energy: -427.012 where: short stacking energy: -200.976 Base-Backbone interact. energy: -1.858 local terms energy: -232.110802 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -55.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -589.382981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.382981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.382981 (E_RNA) where: Base-Base interactions energy: -386.284 where: short stacking energy: -175.026 Base-Backbone interact. energy: -1.104 local terms energy: -201.994867 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -598.209817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.209817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.209817 (E_RNA) where: Base-Base interactions energy: -397.954 where: short stacking energy: -185.521 Base-Backbone interact. energy: -0.223 local terms energy: -200.032926 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -516.764583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.764583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.764583 (E_RNA) where: Base-Base interactions energy: -341.313 where: short stacking energy: -164.724 Base-Backbone interact. energy: -0.794 local terms energy: -174.657997 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -52.385 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -28.962 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: 495 Temperature: 1.250000 Total energy: -426.929052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.929052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.929052 (E_RNA) where: Base-Base interactions energy: -259.782 where: short stacking energy: -133.538 Base-Backbone interact. energy: -1.004 local terms energy: -166.143938 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -26.828 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: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -236.015085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.015085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.015085 (E_RNA) where: Base-Base interactions energy: -94.163 where: short stacking energy: -56.035 Base-Backbone interact. energy: 1.452 local terms energy: -143.304574 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: 7.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -232.025079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.025079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.025079 (E_RNA) where: Base-Base interactions energy: -86.161 where: short stacking energy: -71.104 Base-Backbone interact. energy: 1.176 local terms energy: -147.040512 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -4.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -817.763542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.763542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.763542 (E_RNA) where: Base-Base interactions energy: -573.109 where: short stacking energy: -241.977 Base-Backbone interact. energy: -2.484 local terms energy: -242.170180 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -72.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -731.633722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.633722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.633722 (E_RNA) where: Base-Base interactions energy: -484.344 where: short stacking energy: -220.914 Base-Backbone interact. energy: -0.067 local terms energy: -247.222065 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -65.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -744.664994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.664994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.664994 (E_RNA) where: Base-Base interactions energy: -504.018 where: short stacking energy: -223.765 Base-Backbone interact. energy: -1.206 local terms energy: -239.440934 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -70.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -686.106675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.106675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.106675 (E_RNA) where: Base-Base interactions energy: -463.433 where: short stacking energy: -216.563 Base-Backbone interact. energy: 0.106 local terms energy: -222.779957 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -55.444 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: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -587.620128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.620128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.620128 (E_RNA) where: Base-Base interactions energy: -387.287 where: short stacking energy: -175.189 Base-Backbone interact. energy: -1.131 local terms energy: -199.202234 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -44.129 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: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -611.189713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.189713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.189713 (E_RNA) where: Base-Base interactions energy: -408.691 where: short stacking energy: -174.431 Base-Backbone interact. energy: -0.230 local terms energy: -202.268426 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -530.059219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.059219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.059219 (E_RNA) where: Base-Base interactions energy: -342.203 where: short stacking energy: -175.542 Base-Backbone interact. energy: -0.569 local terms energy: -187.287514 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -436.443004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.443004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.443004 (E_RNA) where: Base-Base interactions energy: -263.126 where: short stacking energy: -136.603 Base-Backbone interact. energy: 1.919 local terms energy: -175.236246 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -23.874 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: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -230.103136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.103136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.103136 (E_RNA) where: Base-Base interactions energy: -91.156 where: short stacking energy: -77.243 Base-Backbone interact. energy: 2.274 local terms energy: -141.220798 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -20.359 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: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -204.539253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.539253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.539253 (E_RNA) where: Base-Base interactions energy: -76.336 where: short stacking energy: -69.510 Base-Backbone interact. energy: -0.578 local terms energy: -127.625237 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: 9.273 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: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -804.423004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.423004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.423004 (E_RNA) where: Base-Base interactions energy: -542.837 where: short stacking energy: -238.111 Base-Backbone interact. energy: -1.164 local terms energy: -260.422853 where: bonds (distance) C4'-P energy: -51.099 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -75.628 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: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -738.487853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.487853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.487853 (E_RNA) where: Base-Base interactions energy: -491.325 where: short stacking energy: -223.962 Base-Backbone interact. energy: -0.212 local terms energy: -246.950686 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -73.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -716.988382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.988382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.988382 (E_RNA) where: Base-Base interactions energy: -492.979 where: short stacking energy: -228.662 Base-Backbone interact. energy: -0.222 local terms energy: -223.787240 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -66.217 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: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -673.773110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.773110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.773110 (E_RNA) where: Base-Base interactions energy: -454.747 where: short stacking energy: -219.698 Base-Backbone interact. energy: -0.385 local terms energy: -218.641915 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -56.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -615.065830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.065830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.065830 (E_RNA) where: Base-Base interactions energy: -415.169 where: short stacking energy: -186.620 Base-Backbone interact. energy: -0.963 local terms energy: -198.934117 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -42.565 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: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -645.167725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.167725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.167725 (E_RNA) where: Base-Base interactions energy: -446.496 where: short stacking energy: -209.968 Base-Backbone interact. energy: 1.091 local terms energy: -199.763349 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -56.129 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: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -493.746308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.746308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.746308 (E_RNA) where: Base-Base interactions energy: -306.714 where: short stacking energy: -142.289 Base-Backbone interact. energy: -1.249 local terms energy: -185.783307 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -28.502 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: 497 Temperature: 1.250000 Total energy: -410.149739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.149739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.149739 (E_RNA) where: Base-Base interactions energy: -228.210 where: short stacking energy: -124.929 Base-Backbone interact. energy: -1.676 local terms energy: -180.264067 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -19.399 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: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -235.072134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.072134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.072134 (E_RNA) where: Base-Base interactions energy: -87.901 where: short stacking energy: -74.258 Base-Backbone interact. energy: -0.525 local terms energy: -146.646297 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -2.429 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: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -228.267266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.267266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.267266 (E_RNA) where: Base-Base interactions energy: -75.049 where: short stacking energy: -50.051 Base-Backbone interact. energy: -0.811 local terms energy: -152.407608 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -6.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -800.449762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.449762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.449762 (E_RNA) where: Base-Base interactions energy: -542.862 where: short stacking energy: -235.827 Base-Backbone interact. energy: -0.077 local terms energy: -257.510802 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -58.103 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -73.858 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: 498 Temperature: 0.950000 Total energy: -739.342339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.342339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.342339 (E_RNA) where: Base-Base interactions energy: -507.827 where: short stacking energy: -234.182 Base-Backbone interact. energy: -1.351 local terms energy: -230.164660 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -67.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -688.551921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.551921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.551921 (E_RNA) where: Base-Base interactions energy: -461.166 where: short stacking energy: -202.935 Base-Backbone interact. energy: -1.061 local terms energy: -226.324862 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -694.285036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.285036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.285036 (E_RNA) where: Base-Base interactions energy: -465.016 where: short stacking energy: -224.922 Base-Backbone interact. energy: -0.574 local terms energy: -228.695393 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -62.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -620.850194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.850194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.850194 (E_RNA) where: Base-Base interactions energy: -417.610 where: short stacking energy: -186.747 Base-Backbone interact. energy: -0.521 local terms energy: -202.719026 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -601.412081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.412081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.412081 (E_RNA) where: Base-Base interactions energy: -403.380 where: short stacking energy: -173.102 Base-Backbone interact. energy: -0.037 local terms energy: -197.995501 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -39.145 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -528.094926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.094926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.094926 (E_RNA) where: Base-Base interactions energy: -351.346 where: short stacking energy: -178.849 Base-Backbone interact. energy: 0.523 local terms energy: -177.271938 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -371.628055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.628055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.628055 (E_RNA) where: Base-Base interactions energy: -218.889 where: short stacking energy: -107.776 Base-Backbone interact. energy: 6.539 local terms energy: -159.277901 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -12.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -236.023506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.023506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.023506 (E_RNA) where: Base-Base interactions energy: -79.908 where: short stacking energy: -73.983 Base-Backbone interact. energy: -0.638 local terms energy: -155.478225 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -20.711 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: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -202.563124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.563124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.563124 (E_RNA) where: Base-Base interactions energy: -77.301 where: short stacking energy: -48.290 Base-Backbone interact. energy: -2.840 local terms energy: -122.422575 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: 10.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -807.031350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.031350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.031350 (E_RNA) where: Base-Base interactions energy: -559.384 where: short stacking energy: -237.562 Base-Backbone interact. energy: 0.552 local terms energy: -248.198794 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -72.055 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: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -742.064614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.064614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.064614 (E_RNA) where: Base-Base interactions energy: -497.582 where: short stacking energy: -232.436 Base-Backbone interact. energy: -1.704 local terms energy: -242.778706 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -69.620 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: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -676.820092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.820092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.820092 (E_RNA) where: Base-Base interactions energy: -444.483 where: short stacking energy: -197.987 Base-Backbone interact. energy: 0.290 local terms energy: -232.626980 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -58.825 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: 6 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -692.135295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.135295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.135295 (E_RNA) where: Base-Base interactions energy: -469.102 where: short stacking energy: -203.844 Base-Backbone interact. energy: -2.024 local terms energy: -221.008834 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -54.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -611.140923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.140923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.140923 (E_RNA) where: Base-Base interactions energy: -408.828 where: short stacking energy: -185.546 Base-Backbone interact. energy: -0.378 local terms energy: -201.935063 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -654.573830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.573830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.573830 (E_RNA) where: Base-Base interactions energy: -446.895 where: short stacking energy: -210.851 Base-Backbone interact. energy: -0.237 local terms energy: -207.442487 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -57.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -520.337717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.337717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.337717 (E_RNA) where: Base-Base interactions energy: -334.530 where: short stacking energy: -150.570 Base-Backbone interact. energy: -0.853 local terms energy: -184.954876 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -378.313095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.313095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.313095 (E_RNA) where: Base-Base interactions energy: -209.924 where: short stacking energy: -118.973 Base-Backbone interact. energy: 1.465 local terms energy: -169.854728 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -21.873 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: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -246.413516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.413516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.413516 (E_RNA) where: Base-Base interactions energy: -98.556 where: short stacking energy: -60.714 Base-Backbone interact. energy: -1.187 local terms energy: -146.671340 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -19.717 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: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -201.527296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.527296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.527296 (E_RNA) where: Base-Base interactions energy: -78.630 where: short stacking energy: -50.418 Base-Backbone interact. energy: -0.834 local terms energy: -122.062534 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: 4.335 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: 500 Temperature: 0.900000 Total energy: -817.678530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.678530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.678530 (E_RNA) where: Base-Base interactions energy: -544.289 where: short stacking energy: -241.791 Base-Backbone interact. energy: -0.268 local terms energy: -273.121107 where: bonds (distance) C4'-P energy: -52.218 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -58.935 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -76.671 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: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -719.399909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.399909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.399909 (E_RNA) where: Base-Base interactions energy: -470.921 where: short stacking energy: -219.483 Base-Backbone interact. energy: 0.222 local terms energy: -248.700898 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -67.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -707.467502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.467502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.467502 (E_RNA) where: Base-Base interactions energy: -466.548 where: short stacking energy: -222.292 Base-Backbone interact. energy: -0.357 local terms energy: -240.563230 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -68.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -684.081293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.081293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.081293 (E_RNA) where: Base-Base interactions energy: -452.409 where: short stacking energy: -204.892 Base-Backbone interact. energy: -0.891 local terms energy: -230.781436 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -62.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -672.452853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.452853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.452853 (E_RNA) where: Base-Base interactions energy: -450.652 where: short stacking energy: -193.445 Base-Backbone interact. energy: -1.302 local terms energy: -220.499097 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -55.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -588.526324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.526324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.526324 (E_RNA) where: Base-Base interactions energy: -393.720 where: short stacking energy: -185.968 Base-Backbone interact. energy: -0.315 local terms energy: -194.492061 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -49.043 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: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -499.250059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.250059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.250059 (E_RNA) where: Base-Base interactions energy: -314.501 where: short stacking energy: -139.015 Base-Backbone interact. energy: 2.912 local terms energy: -187.661211 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -30.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -373.104981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.104981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.104981 (E_RNA) where: Base-Base interactions energy: -206.225 where: short stacking energy: -121.005 Base-Backbone interact. energy: -1.235 local terms energy: -165.645266 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -17.078 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: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -242.372543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.372543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.372543 (E_RNA) where: Base-Base interactions energy: -106.019 where: short stacking energy: -80.816 Base-Backbone interact. energy: -1.436 local terms energy: -134.918362 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -21.156 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: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -212.277258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.277258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.277258 (E_RNA) where: Base-Base interactions energy: -83.469 where: short stacking energy: -68.442 Base-Backbone interact. energy: -0.338 local terms energy: -128.469853 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: 4.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -798.153685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.153685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.153685 (E_RNA) where: Base-Base interactions energy: -538.148 where: short stacking energy: -237.272 Base-Backbone interact. energy: -1.071 local terms energy: -258.934538 where: bonds (distance) C4'-P energy: -54.013 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -53.149 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -67.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -714.228312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.228312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.228312 (E_RNA) where: Base-Base interactions energy: -473.991 where: short stacking energy: -220.913 Base-Backbone interact. energy: -0.480 local terms energy: -239.756462 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -68.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -725.159926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.159926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.159926 (E_RNA) where: Base-Base interactions energy: -480.010 where: short stacking energy: -198.377 Base-Backbone interact. energy: -0.356 local terms energy: -244.794011 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -64.218 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: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -691.064852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.064852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.064852 (E_RNA) where: Base-Base interactions energy: -458.405 where: short stacking energy: -199.535 Base-Backbone interact. energy: -0.989 local terms energy: -231.670471 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -64.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -660.577923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.577923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.577923 (E_RNA) where: Base-Base interactions energy: -432.244 where: short stacking energy: -195.310 Base-Backbone interact. energy: -0.448 local terms energy: -227.885880 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -52.055 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: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -584.095581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.095581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.095581 (E_RNA) where: Base-Base interactions energy: -390.659 where: short stacking energy: -193.339 Base-Backbone interact. energy: 4.120 local terms energy: -197.556746 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -511.833922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.833922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.833922 (E_RNA) where: Base-Base interactions energy: -325.601 where: short stacking energy: -155.126 Base-Backbone interact. energy: -0.314 local terms energy: -185.918890 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -383.303986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.303986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.303986 (E_RNA) where: Base-Base interactions energy: -226.566 where: short stacking energy: -134.190 Base-Backbone interact. energy: -0.985 local terms energy: -155.752719 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -234.913254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.913254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.913254 (E_RNA) where: Base-Base interactions energy: -124.198 where: short stacking energy: -75.246 Base-Backbone interact. energy: 0.705 local terms energy: -111.420691 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -3.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -210.023177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.023177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.023177 (E_RNA) where: Base-Base interactions energy: -81.888 where: short stacking energy: -68.577 Base-Backbone interact. energy: 2.707 local terms energy: -130.842569 where: bonds (distance) C4'-P energy: -51.239 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: 5.754 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) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 32474093 moves confirmed later: 34974886 all moves confirmed: 67448979 percent of confirmed moves: 8.431122 current total energy: -747.549272 recalc. total energy: -747.549272 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 48297453 moves confirmed later: 55056132 all moves confirmed: 103353585 percent of confirmed moves: 12.919198 current total energy: -694.594831 recalc. total energy: -694.594831 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 33336895 moves confirmed later: 35674864 all moves confirmed: 69011759 percent of confirmed moves: 8.626470 current total energy: -633.831377 recalc. total energy: -633.831377 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 51355635 moves confirmed later: 59437820 all moves confirmed: 110793455 percent of confirmed moves: 13.849182 current total energy: -673.303495 recalc. total energy: -673.303495 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 62673553 moves confirmed later: 73893329 all moves confirmed: 136566882 percent of confirmed moves: 17.070860 current total energy: -543.411495 recalc. total energy: -543.411495 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 49753702 moves confirmed later: 56856298 all moves confirmed: 106610000 percent of confirmed moves: 13.326250 current total energy: -481.518061 recalc. total energy: -481.518061 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 68890026 moves confirmed later: 82095513 all moves confirmed: 150985539 percent of confirmed moves: 18.873192 current total energy: -446.425922 recalc. total energy: -446.425922 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 56412153 moves confirmed later: 65727771 all moves confirmed: 122139924 percent of confirmed moves: 15.267490 current total energy: -350.998265 recalc. total energy: -350.998265 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 82661097 moves confirmed later: 100204298 all moves confirmed: 182865395 percent of confirmed moves: 22.858174 current total energy: -111.332597 recalc. total energy: -111.332597 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 51658646 moves confirmed later: 59638117 all moves confirmed: 111296763 percent of confirmed moves: 13.912095 current total energy: -151.859429 recalc. total energy: -151.859429 out arg RESULTS//1/Mut_A2271Gfrag-c3791e7c_01 Time of doing 8000000 iterations: 10191.020 seconds